(1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid

C34H40O9 — CID 11387761

IUPAC(1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid
SMILESCO[C@@]12C=C(C(=O)O)[C@@]3(OC4=C(CC=C(C)C)C(=O)C5=C(OC(C)(C)C=C5)C4=O)[C@@H](C1)C(C)(C)O[C@]3(CC=C(C)C)C2=O
InChIInChI=1S/C34H40O9/c1-18(2)10-11-20-24(35)21-13-14-30(5,6)41-26(21)25(36)27(20)42-34-22(28(37)38)16-32(40-9)17-23(34)31(7,8)43-33(34,29(32)39)15-12-19(3)4/h10,12-14,16,23H,11,15,17H2,1-9H3,(H,37,38)/t23-,32-,33+,34+/m0/s1
InChIKeyXNRBLHYVGFIRHO-FTFOQTBQSA-N
MW592.69 g/mol
LogP5.03
Rot. Bonds8

About (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid

(1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid (PubChem CID 11387761) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid
PubChem CID11387761
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Name(1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid
SMILESCO[C@@]12C=C(C(=O)O)[C@@]3(OC4=C(CC=C(C)C)C(=O)C5=C(OC(C)(C)C=C5)C4=O)[C@@H](C1)C(C)(C)O[C@]3(CC=C(C)C)C2=O
InChIInChI=1S/C34H40O9/c1-18(2)10-11-20-24(35)21-13-14-30(5,6)41-26(21)25(36)27(20)42-34-22(28(37)38)16-32(40-9)17-23(34)31(7,8)43-33(34,29(32)39)15-12-19(3)4/h10,12-14,16,23H,11,15,17H2,1-9H3,(H,37,38)/t23-,32-,33+,34+/m0/s1
InChIKeyXNRBLHYVGFIRHO-FTFOQTBQSA-N
XLogP5.03
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4S,6'R,9R,11S)-9-methoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone
CID 11353822
(1S,2S,9R)-9-methoxy-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-5,7-diene-4,10-dione
CID 102303092
(1S,2S,9R,11S)-9-methoxy-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-10-one
CID 11382893
8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 73019072
(1S,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
CID 162996712
(1S,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
CID 162996714
4-[12-hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 74429383
(Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
CID 44559180
(Z)-4-[(1S,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
CID 162969023
(1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
CID 101440314
(Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid
CID 163076683
(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
CID 118707563

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid?
The IUPAC name of (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid (CID 11387761) is (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid.
What is the SMILES notation for (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid?
The canonical SMILES for (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid is CO[C@@]12C=C(C(=O)O)[C@@]3(OC4=C(CC=C(C)C)C(=O)C5=C(OC(C)(C)C=C5)C4=O)[C@@H](C1)C(C)(C)O[C@]3(CC=C(C)C)C2=O.
What is the InChIKey of (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid?
The InChIKey is XNRBLHYVGFIRHO-FTFOQTBQSA-N. The full InChI is InChI=1S/C34H40O9/c1-18(2)10-11-20-24(35)21-13-14-30(5,6)41-26(21)25(36)27(20)42-34-22(28(37)38)16-32(40-9)17-23(34)31(7,8)43-33(34,29(32)39)15-12-19(3)4/h10,12-14,16,23H,11,15,17H2,1-9H3,(H,37,38)/t23-,32-,33+,34+/m0/s1.
What are the key properties of (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid?
(1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid has a molecular weight of 592.69 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7S)-7-[2,2-dimethyl-6-(3-methylbut-2-enyl)-5,8-dioxochromen-7-yl]oxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylic acid is sourced from PubChem (CID 11387761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).