(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one

C15H22O4 — CID 10539693

IUPAC(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one
SMILESCC1=C2C(=O)[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H22O4/c1-7-8-4-14(2,3)5-9(8)12(18)15(6-16)10(7)11(17)13(15)19/h8-9,12-13,16,18-19H,4-6H2,1-3H3/t8-,9-,12+,13+,15-/m1/s1
InChIKeyUSTIINMUQPTYAH-LSVRAFJHSA-N
MW266.34 g/mol
LogP0.65
Rot. Bonds1

About (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one

(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one (PubChem CID 10539693) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one.

Molecular Properties

Compound Name(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one
PubChem CID10539693
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one
SMILESCC1=C2C(=O)[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H22O4/c1-7-8-4-14(2,3)5-9(8)12(18)15(6-16)10(7)11(17)13(15)19/h8-9,12-13,16,18-19H,4-6H2,1-3H3/t8-,9-,12+,13+,15-/m1/s1
InChIKeyUSTIINMUQPTYAH-LSVRAFJHSA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one?
The IUPAC name of (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one (CID 10539693) is (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one.
What is the SMILES notation for (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one?
The canonical SMILES for (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one is CC1=C2C(=O)[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12.
What is the InChIKey of (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one?
The InChIKey is USTIINMUQPTYAH-LSVRAFJHSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-8-4-14(2,3)5-9(8)12(18)15(6-16)10(7)11(17)13(15)19/h8-9,12-13,16,18-19H,4-6H2,1-3H3/t8-,9-,12+,13+,15-/m1/s1.
What are the key properties of (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one?
(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one has a molecular weight of 266.34 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one is sourced from PubChem (CID 10539693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).