(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one

C21H30O4 — CID 121444939

IUPAC(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1)C2C(CO)[C@H]3O
InChIInChI=1S/C21H30O4/c1-12-13-4-7-21(17(12)23)15(8-13)20-6-3-5-19(2,10-25-11-20)16(20)14(9-22)18(21)24/h13-16,18,22,24H,1,3-11H2,2H3/t13-,14?,15?,16?,18+,19-,20+,21-/m0/s1
InChIKeyRQZIUTJPRUKFPE-DBTYTICUSA-N
MW346.47 g/mol
LogP2.33
Rot. Bonds1

About (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one

(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one (PubChem CID 121444939) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one.

Molecular Properties

Compound Name(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
PubChem CID121444939
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1)C2C(CO)[C@H]3O
InChIInChI=1S/C21H30O4/c1-12-13-4-7-21(17(12)23)15(8-13)20-6-3-5-19(2,10-25-11-20)16(20)14(9-22)18(21)24/h13-16,18,22,24H,1,3-11H2,2H3/t13-,14?,15?,16?,18+,19-,20+,21-/m0/s1
InChIKeyRQZIUTJPRUKFPE-DBTYTICUSA-N
XLogP2.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The IUPAC name of (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one (CID 121444939) is (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one.
What is the SMILES notation for (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The canonical SMILES for (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1)C2C(CO)[C@H]3O.
What is the InChIKey of (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
The InChIKey is RQZIUTJPRUKFPE-DBTYTICUSA-N. The full InChI is InChI=1S/C21H30O4/c1-12-13-4-7-21(17(12)23)15(8-13)20-6-3-5-19(2,10-25-11-20)16(20)14(9-22)18(21)24/h13-16,18,22,24H,1,3-11H2,2H3/t13-,14?,15?,16?,18+,19-,20+,21-/m0/s1.
What are the key properties of (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one?
(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one has a molecular weight of 346.47 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one is sourced from PubChem (CID 121444939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).