(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid

C20H30O4 — CID 11198421

IUPAC(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13
InChIInChI=1S/C20H30O4/c1-17-7-4-8-18(2,16(22)23)13(17)9-14(21)20-10-11(5-6-12(17)20)19(3)15(20)24-19/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14-,15+,17+,18-,19+,20-/m1/s1
InChIKeyJRTJMHJAKRSTRL-CLILRYDISA-N
MW334.46 g/mol
LogP3.22
Rot. Bonds1

About (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid

(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid (PubChem CID 11198421) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid
PubChem CID11198421
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13
InChIInChI=1S/C20H30O4/c1-17-7-4-8-18(2,16(22)23)13(17)9-14(21)20-10-11(5-6-12(17)20)19(3)15(20)24-19/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14-,15+,17+,18-,19+,20-/m1/s1
InChIKeyJRTJMHJAKRSTRL-CLILRYDISA-N
XLogP3.22
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid?
The IUPAC name of (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid (CID 11198421) is (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid is C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13.
What is the InChIKey of (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid?
The InChIKey is JRTJMHJAKRSTRL-CLILRYDISA-N. The full InChI is InChI=1S/C20H30O4/c1-17-7-4-8-18(2,16(22)23)13(17)9-14(21)20-10-11(5-6-12(17)20)19(3)15(20)24-19/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14-,15+,17+,18-,19+,20-/m1/s1.
What are the key properties of (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid?
(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid is sourced from PubChem (CID 11198421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).