(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H28O5 — CID 51361443

IUPAC(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12+,13-,14+,15+,18-,19+,20-/m1/s1
InChIKeyLRECIABFFPIQSO-BALPIQRXSA-N
MW348.44 g/mol
LogP2.16
Rot. Bonds1

About (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 51361443) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID51361443
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12+,13-,14+,15+,18-,19+,20-/m1/s1
InChIKeyLRECIABFFPIQSO-BALPIQRXSA-N
XLogP2.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 51361443) is (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O.
What is the InChIKey of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is LRECIABFFPIQSO-BALPIQRXSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12+,13-,14+,15+,18-,19+,20-/m1/s1.
What are the key properties of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 51361443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).