(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

C20H26O6 — CID 163192923

IUPAC(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C20H26O6/c1-9-7-20-8-10(9)6-11(21)14(20)18(2)5-4-12(22)19(3,17(25)26)15(18)13(20)16(23)24/h10,12-15,22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26)/t10-,12+,13-,14+,15+,18+,19-,20-/m1/s1
InChIKeyILPKURFMXAVTPZ-AYKPGIAZSA-N
MW362.42 g/mol
LogP2.11
Rot. Bonds2

About (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (PubChem CID 163192923) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
PubChem CID163192923
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C20H26O6/c1-9-7-20-8-10(9)6-11(21)14(20)18(2)5-4-12(22)19(3,17(25)26)15(18)13(20)16(23)24/h10,12-15,22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26)/t10-,12+,13-,14+,15+,18+,19-,20-/m1/s1
InChIKeyILPKURFMXAVTPZ-AYKPGIAZSA-N
XLogP2.11
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
CID 5460656
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14057245
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
(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
(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
5-hydroxy-4,13-dimethyltetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
CID 163032179
(1R,2R,5R,8R,9S,10R,11R,12S)-12-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 101402119
(1S,2R,3R,8R,9S,10S,11S,16S,17R)-3,16,17-trihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 163025408
(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
(1S,2R,3S,5S,8R,9S,10S,11S,16S,17R)-3,16,17-trihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 163025407

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The IUPAC name of (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (CID 163192923) is (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is C=C1C[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O.
What is the InChIKey of (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The InChIKey is ILPKURFMXAVTPZ-AYKPGIAZSA-N. The full InChI is InChI=1S/C20H26O6/c1-9-7-20-8-10(9)6-11(21)14(20)18(2)5-4-12(22)19(3,17(25)26)15(18)13(20)16(23)24/h10,12-15,22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26)/t10-,12+,13-,14+,15+,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
(1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S,8R,9S,12S)-5-hydroxy-4,8-dimethyl-13-methylidene-10-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is sourced from PubChem (CID 163192923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).