(3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one

C15H22O3 — CID 10083471

IUPAC(3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one
SMILESC=C(C)[C@@H]1CC[C@](C)(O)C2=C(C1)[C@](C)(O)CC2=O
InChIInChI=1S/C15H22O3/c1-9(2)10-5-6-14(3,17)13-11(7-10)15(4,18)8-12(13)16/h10,17-18H,1,5-8H2,2-4H3/t10-,14+,15-/m1/s1
InChIKeyQPSIPXFEOVTZFP-WKPIXPDZSA-N
MW250.34 g/mol
LogP2.13
Rot. Bonds1

About (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one

(3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one (PubChem CID 10083471) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one.

Molecular Properties

Compound Name(3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one
PubChem CID10083471
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one
SMILESC=C(C)[C@@H]1CC[C@](C)(O)C2=C(C1)[C@](C)(O)CC2=O
InChIInChI=1S/C15H22O3/c1-9(2)10-5-6-14(3,17)13-11(7-10)15(4,18)8-12(13)16/h10,17-18H,1,5-8H2,2-4H3/t10-,14+,15-/m1/s1
InChIKeyQPSIPXFEOVTZFP-WKPIXPDZSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one?
The IUPAC name of (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one (CID 10083471) is (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one.
What is the SMILES notation for (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one?
The canonical SMILES for (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one is C=C(C)[C@@H]1CC[C@](C)(O)C2=C(C1)[C@](C)(O)CC2=O.
What is the InChIKey of (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one?
The InChIKey is QPSIPXFEOVTZFP-WKPIXPDZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)10-5-6-14(3,17)13-11(7-10)15(4,18)8-12(13)16/h10,17-18H,1,5-8H2,2-4H3/t10-,14+,15-/m1/s1.
What are the key properties of (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one?
(3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S)-3,8-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-2H-azulen-1-one is sourced from PubChem (CID 10083471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).