(1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

C20H28O5 — CID 25243954

IUPAC(1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
InChIKeySFGDEUSMQMGAFH-MJPABCAUSA-N
MW348.44 g/mol
LogP2.93
Rot. Bonds2

About (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

(1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (PubChem CID 25243954) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
PubChem CID25243954
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
InChIKeySFGDEUSMQMGAFH-MJPABCAUSA-N
XLogP2.93
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The IUPAC name of (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (CID 25243954) is (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O.
What is the InChIKey of (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The InChIKey is SFGDEUSMQMGAFH-MJPABCAUSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1.
What are the key properties of (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
(1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is sourced from PubChem (CID 25243954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).