(1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol

C20H30O4 — CID 101297671

IUPAC(1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol
SMILESC=C1[C@@H]2C[C@H](O)C(C)(C)[C@]23O[C@]12CC[C@@H]1C[C@]2(C[C@H]3O)C[C@@]1(C)O
InChIInChI=1S/C20H30O4/c1-11-13-7-14(21)16(2,3)20(13)15(22)9-18-8-12(17(4,23)10-18)5-6-19(11,18)24-20/h12-15,21-23H,1,5-10H2,2-4H3/t12-,13+,14+,15-,17-,18+,19-,20+/m1/s1
InChIKeyDQSRNQKRJJISCO-UFNXIUMKSA-N
MW334.46 g/mol
LogP2.16
Rot. Bonds

About (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol

(1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol (PubChem CID 101297671) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol.

Molecular Properties

Compound Name(1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol
PubChem CID101297671
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol
SMILESC=C1[C@@H]2C[C@H](O)C(C)(C)[C@]23O[C@]12CC[C@@H]1C[C@]2(C[C@H]3O)C[C@@]1(C)O
InChIInChI=1S/C20H30O4/c1-11-13-7-14(21)16(2,3)20(13)15(22)9-18-8-12(17(4,23)10-18)5-6-19(11,18)24-20/h12-15,21-23H,1,5-10H2,2-4H3/t12-,13+,14+,15-,17-,18+,19-,20+/m1/s1
InChIKeyDQSRNQKRJJISCO-UFNXIUMKSA-N
XLogP2.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol?
The IUPAC name of (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol (CID 101297671) is (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol.
What is the SMILES notation for (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol?
The canonical SMILES for (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol is C=C1[C@@H]2C[C@H](O)C(C)(C)[C@]23O[C@]12CC[C@@H]1C[C@]2(C[C@H]3O)C[C@@]1(C)O.
What is the InChIKey of (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol?
The InChIKey is DQSRNQKRJJISCO-UFNXIUMKSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-13-7-14(21)16(2,3)20(13)15(22)9-18-8-12(17(4,23)10-18)5-6-19(11,18)24-20/h12-15,21-23H,1,5-10H2,2-4H3/t12-,13+,14+,15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol?
(1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol has a molecular weight of 334.46 g/mol, XLogP of 2.16, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,7R,10S,12S,14S)-6,15,15-trimethyl-11-methylidene-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecane-2,6,14-triol is sourced from PubChem (CID 101297671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).