(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

C21H30O5 — CID 11382893

IUPAC(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
SMILESCO[C@@]12C=C3COC(C)(C)O[C@@]34[C@@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O
InChIInChI=1S/C21H30O5/c1-13(2)8-9-20-16(22)19(23-7)10-14-12-24-18(5,6)26-21(14,20)15(11-19)17(3,4)25-20/h8,10,15H,9,11-12H2,1-7H3/t15-,19-,20+,21+/m0/s1
InChIKeyINIBOVJJPUEHFH-JWOSDPRPSA-N
MW362.47 g/mol
LogP3.33
Rot. Bonds3

About (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

(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 (PubChem CID 11382893) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11382893
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(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
SMILESCO[C@@]12C=C3COC(C)(C)O[C@@]34[C@@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O
InChIInChI=1S/C21H30O5/c1-13(2)8-9-20-16(22)19(23-7)10-14-12-24-18(5,6)26-21(14,20)15(11-19)17(3,4)25-20/h8,10,15H,9,11-12H2,1-7H3/t15-,19-,20+,21+/m0/s1
InChIKeyINIBOVJJPUEHFH-JWOSDPRPSA-N
XLogP3.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(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
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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12C=C3COC(C)(C)O[C@@]34[C@@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O.
What is the InChIKey of (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?
The InChIKey is INIBOVJJPUEHFH-JWOSDPRPSA-N. The full InChI is InChI=1S/C21H30O5/c1-13(2)8-9-20-16(22)19(23-7)10-14-12-24-18(5,6)26-21(14,20)15(11-19)17(3,4)25-20/h8,10,15H,9,11-12H2,1-7H3/t15-,19-,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11382893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).