8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid

C19H26O5 — CID 90292468

IUPAC8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C1(OC(C)=O)CCC(O)CC1C3C(=O)O
InChIInChI=1S/C19H26O5/c1-10-8-18-9-12(10)3-4-15(18)19(24-11(2)20)6-5-13(21)7-14(19)16(18)17(22)23/h12-16,21H,1,3-9H2,2H3,(H,22,23)
InChIKeyCWWYUTUMXYGTJU-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.53
Rot. Bonds2

About 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid

8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid (PubChem CID 90292468) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid.

Molecular Properties

Compound Name8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
PubChem CID90292468
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C1(OC(C)=O)CCC(O)CC1C3C(=O)O
InChIInChI=1S/C19H26O5/c1-10-8-18-9-12(10)3-4-15(18)19(24-11(2)20)6-5-13(21)7-14(19)16(18)17(22)23/h12-16,21H,1,3-9H2,2H3,(H,22,23)
InChIKeyCWWYUTUMXYGTJU-UHFFFAOYSA-N
XLogP2.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-8-methoxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2-carboxylic acid
CID 58512972
(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 159796154
(1S,2S,5R,8S,9R,10S,11R,12R,14S)-12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 124859442
5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
CID 89244494
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 14605568
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
CID 89240294
(1R,2R,5S,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98051279
(1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14833719
(1R,2R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162881024
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 44606002
(1R,2R,8S,9S,10R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 163185877

Frequently Asked Questions

What is the IUPAC name of 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
The IUPAC name of 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid (CID 90292468) is 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid.
What is the SMILES notation for 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
The canonical SMILES for 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid is C=C1CC23CC1CCC2C1(OC(C)=O)CCC(O)CC1C3C(=O)O.
What is the InChIKey of 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
The InChIKey is CWWYUTUMXYGTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-10-8-18-9-12(10)3-4-15(18)19(24-11(2)20)6-5-13(21)7-14(19)16(18)17(22)23/h12-16,21H,1,3-9H2,2H3,(H,22,23).
What are the key properties of 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid?
8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyloxy-5-hydroxy-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid is sourced from PubChem (CID 90292468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).