(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C20H28O4 — CID 135067583

IUPAC(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@H]2[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C20H28O4/c1-9-7-20-10(2)5-13-14(19(13,3)4)12(18(20)24)6-11(8-21)17(23)15(20)16(9)22/h6-7,10,12-17,21-23H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16+,17-,20-/m1/s1
InChIKeyXBVNRGMJOMDDFO-RKZBYSDDSA-N
MW332.44 g/mol
LogP1.70
Rot. Bonds1

About (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 135067583) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID135067583
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@H]2[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C20H28O4/c1-9-7-20-10(2)5-13-14(19(13,3)4)12(18(20)24)6-11(8-21)17(23)15(20)16(9)22/h6-7,10,12-17,21-23H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16+,17-,20-/m1/s1
InChIKeyXBVNRGMJOMDDFO-RKZBYSDDSA-N
XLogP1.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 135067583) is (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@H]2[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is XBVNRGMJOMDDFO-RKZBYSDDSA-N. The full InChI is InChI=1S/C20H28O4/c1-9-7-20-10(2)5-13-14(19(13,3)4)12(18(20)24)6-11(8-21)17(23)15(20)16(9)22/h6-7,10,12-17,21-23H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16+,17-,20-/m1/s1.
What are the key properties of (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 332.44 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S,9S,10R,12R,14R)-4,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 135067583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).