(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid

C20H28O5 — CID 57403539

IUPAC(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C20H28O5/c1-12-15(21)25-20-10-6-13-17(2,7-4-8-18(13,3)16(22)23)14(20)5-9-19(12,24)11-20/h13-14,24H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,17+,18+,19+,20+/m0/s1
InChIKeyPVEQERUYCHGTLB-JFDWIMJISA-N
MW348.44 g/mol
LogP3.06
Rot. Bonds1

About (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid

(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid (PubChem CID 57403539) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID57403539
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C20H28O5/c1-12-15(21)25-20-10-6-13-17(2,7-4-8-18(13,3)16(22)23)14(20)5-9-19(12,24)11-20/h13-14,24H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,17+,18+,19+,20+/m0/s1
InChIKeyPVEQERUYCHGTLB-JFDWIMJISA-N
XLogP3.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid (CID 57403539) is (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid is C=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@]1(O)C3.
What is the InChIKey of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
The InChIKey is PVEQERUYCHGTLB-JFDWIMJISA-N. The full InChI is InChI=1S/C20H28O5/c1-12-15(21)25-20-10-6-13-17(2,7-4-8-18(13,3)16(22)23)14(20)5-9-19(12,24)11-20/h13-14,24H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid is sourced from PubChem (CID 57403539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).