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

C19H26O5 — CID 155052743

IUPAC(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@@]23CC[C@@H]4[C@H](C(C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)C3=O)C4(C)C
InChIInChI=1S/C19H26O5/c1-9-7-18-5-4-12-13(17(12,2)3)11(16(18)23)6-10(8-20)15(22)19(18,24)14(9)21/h6-7,11-15,20-22,24H,4-5,8H2,1-3H3/t11?,12-,13+,14+,15-,18-,19-/m1/s1
InChIKeyMOMPZHNYHWNHJG-YCWRECGSSA-N
MW334.41 g/mol
LogP0.57
Rot. Bonds1

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

(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 155052743) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID155052743
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@@]23CC[C@@H]4[C@H](C(C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)C3=O)C4(C)C
InChIInChI=1S/C19H26O5/c1-9-7-18-5-4-12-13(17(12,2)3)11(16(18)23)6-10(8-20)15(22)19(18,24)14(9)21/h6-7,11-15,20-22,24H,4-5,8H2,1-3H3/t11?,12-,13+,14+,15-,18-,19-/m1/s1
InChIKeyMOMPZHNYHWNHJG-YCWRECGSSA-N
XLogP0.57
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[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,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 155052743) is (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=C[C@@]23CC[C@@H]4[C@H](C(C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)C3=O)C4(C)C.
What is the InChIKey of (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is MOMPZHNYHWNHJG-YCWRECGSSA-N. The full InChI is InChI=1S/C19H26O5/c1-9-7-18-5-4-12-13(17(12,2)3)11(16(18)23)6-10(8-20)15(22)19(18,24)14(9)21/h6-7,11-15,20-22,24H,4-5,8H2,1-3H3/t11?,12-,13+,14+,15-,18-,19-/m1/s1.
What are the key properties of (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 334.41 g/mol, XLogP of 0.57, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 155052743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).