7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid

C22H26O7 — CID 162907768

IUPAC7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid
SMILESCC1(C)CCCC23C(=O)OC(C(C(=O)O)C4=C2C(=O)C2(C)C(=O)CC(C)(O)C42)C13
InChIInChI=1S/C22H26O7/c1-19(2)6-5-7-22-12-10(11(17(25)26)13(15(19)22)29-18(22)27)14-20(3,28)8-9(23)21(14,4)16(12)24/h11,13-15,28H,5-8H2,1-4H3,(H,25,26)
InChIKeyWIPKTIQWGKMDAB-UHFFFAOYSA-N
MW402.44 g/mol
LogP1.66
Rot. Bonds1

About 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid

7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid (PubChem CID 162907768) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid
PubChem CID162907768
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid
SMILESCC1(C)CCCC23C(=O)OC(C(C(=O)O)C4=C2C(=O)C2(C)C(=O)CC(C)(O)C42)C13
InChIInChI=1S/C22H26O7/c1-19(2)6-5-7-22-12-10(11(17(25)26)13(15(19)22)29-18(22)27)14-20(3,28)8-9(23)21(14,4)16(12)24/h11,13-15,28H,5-8H2,1-4H3,(H,25,26)
InChIKeyWIPKTIQWGKMDAB-UHFFFAOYSA-N
XLogP1.66
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid with MolForge

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Related Compounds

(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
CID 100916938
(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
CID 163035308
(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
CID 50908727
(8R,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 172653390
(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
CID 102586055
(2R)-1-(2,2-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107175429
cis-(1S,2S)-1,3,3-trimethyl-2-prop-2-enylcyclohexan-1-ol
CID 101364468
(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 164622416
2-[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]acetic acid
CID 175793664
(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione
CID 11653052
(1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde;(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 157116538
methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate
CID 16664761

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid?
The IUPAC name of 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid (CID 162907768) is 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid.
What is the SMILES notation for 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid?
The canonical SMILES for 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid is CC1(C)CCCC23C(=O)OC(C(C(=O)O)C4=C2C(=O)C2(C)C(=O)CC(C)(O)C42)C13.
What is the InChIKey of 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid?
The InChIKey is WIPKTIQWGKMDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-19(2)6-5-7-22-12-10(11(17(25)26)13(15(19)22)29-18(22)27)14-20(3,28)8-9(23)21(14,4)16(12)24/h11,13-15,28H,5-8H2,1-4H3,(H,25,26).
What are the key properties of 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid?
7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid has a molecular weight of 402.44 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid is sourced from PubChem (CID 162907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).