(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C21H30O6 — CID 18392137

IUPAC(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O
InChIInChI=1S/C21H30O6/c1-10-6-14-19(24,16(10)23)8-12(9-22)7-13-15-18(3,4)21(15,26)17(27-5)11(2)20(13,14)25/h6-7,11,13-15,17,22,24-26H,8-9H2,1-5H3/t11-,13+,14-,15-,17-,19-,20-,21-/m1/s1
InChIKeyBNPFQBHQSVMLIL-NHGGRVHRSA-N
MW378.47 g/mol
LogP0.58
Rot. Bonds2

About (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 18392137) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID18392137
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O
InChIInChI=1S/C21H30O6/c1-10-6-14-19(24,16(10)23)8-12(9-22)7-13-15-18(3,4)21(15,26)17(27-5)11(2)20(13,14)25/h6-7,11,13-15,17,22,24-26H,8-9H2,1-5H3/t11-,13+,14-,15-,17-,19-,20-,21-/m1/s1
InChIKeyBNPFQBHQSVMLIL-NHGGRVHRSA-N
XLogP0.58
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 18392137) is (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is CO[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O.
What is the InChIKey of (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is BNPFQBHQSVMLIL-NHGGRVHRSA-N. The full InChI is InChI=1S/C21H30O6/c1-10-6-14-19(24,16(10)23)8-12(9-22)7-13-15-18(3,4)21(15,26)17(27-5)11(2)20(13,14)25/h6-7,11,13-15,17,22,24-26H,8-9H2,1-5H3/t11-,13+,14-,15-,17-,19-,20-,21-/m1/s1.
What are the key properties of (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 378.47 g/mol, XLogP of 0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-14-methoxy-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 18392137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).