(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid

C19H22O6 — CID 162849014

IUPAC(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11-,12+,13+,16-,17-,18-,19+/m0/s1
InChIKeyUPCTWJNMQCQZPT-XWTOHMHBSA-N
MW346.38 g/mol
LogP1.03
Rot. Bonds2

About (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid

(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid (PubChem CID 162849014) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
PubChem CID162849014
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11-,12+,13+,16-,17-,18-,19+/m0/s1
InChIKeyUPCTWJNMQCQZPT-XWTOHMHBSA-N
XLogP1.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid with MolForge

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Related Compounds

(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
(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
(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
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
(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,2S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98183303
(5S,9S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 18528111
(1R,2S,5R,8R,9S,10R,11R,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98064465
(1R,2R,5S,8S,9S,10S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 175723463
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162999592
(2R,5R,9S,10S,11R,12S)-12-acetyloxy-5-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 50986315
methyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
The IUPAC name of (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid (CID 162849014) is (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
The canonical SMILES for (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
The InChIKey is UPCTWJNMQCQZPT-XWTOHMHBSA-N. The full InChI is InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11-,12+,13+,16-,17-,18-,19+/m0/s1.
What are the key properties of (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid is sourced from PubChem (CID 162849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).