(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid

C20H26O5 — CID 162848967

IUPAC(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
SMILESC=C1C[C@]23CC[C@@]1(O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H26O5/c1-11-8-18-6-7-20(11,24)9-12(18)19-5-3-4-17(2,16(23)25-10-19)14(19)13(18)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14-,17+,18-,19-,20-/m1/s1
InChIKeyAOCGDEBRRYMQKN-ZLIQWIABSA-N
MW346.42 g/mol
LogP2.53
Rot. Bonds1

About (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid

(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid (PubChem CID 162848967) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
PubChem CID162848967
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
SMILESC=C1C[C@]23CC[C@@]1(O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H26O5/c1-11-8-18-6-7-20(11,24)9-12(18)19-5-3-4-17(2,16(23)25-10-19)14(19)13(18)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14-,17+,18-,19-,20-/m1/s1
InChIKeyAOCGDEBRRYMQKN-ZLIQWIABSA-N
XLogP2.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
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

(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163101016
(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
(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-4,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163073559
(2R,5S,8S,9S,10R,11R,12R)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 5317585
(2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 5317584
(1R,2R,5R,6R,8R,9R,10S,11R)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163188416
(1R,5S,8S,9S,11S,12S)-5-hydroxy-11,12-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 10521516
(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 130471519
(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
(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
(1S,2S,3S,4R,8R,9S,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 163048065
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid?
The IUPAC name of (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid (CID 162848967) is (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid?
The canonical SMILES for (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid is C=C1C[C@]23CC[C@@]1(O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid?
The InChIKey is AOCGDEBRRYMQKN-ZLIQWIABSA-N. The full InChI is InChI=1S/C20H26O5/c1-11-8-18-6-7-20(11,24)9-12(18)19-5-3-4-17(2,16(23)25-10-19)14(19)13(18)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid?
(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid is sourced from PubChem (CID 162848967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).