(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

C15H22O3 — CID 162985160

IUPAC(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
SMILESC/C1=C/[C@H](O)C[C@]2(C)O[C@@H]2CC(C)(C)/C=C\C1=O
InChIInChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5-,10-7-/t11-,13+,15-/m0/s1
InChIKeyRTKZIRJGSBHFAV-DNMHMWGESA-N
MW250.34 g/mol
LogP2.40
Rot. Bonds

About (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one (PubChem CID 162985160) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one.

Molecular Properties

Compound Name(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
PubChem CID162985160
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
SMILESC/C1=C/[C@H](O)C[C@]2(C)O[C@@H]2CC(C)(C)/C=C\C1=O
InChIInChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5-,10-7-/t11-,13+,15-/m0/s1
InChIKeyRTKZIRJGSBHFAV-DNMHMWGESA-N
XLogP2.40
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one with MolForge

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Related Compounds

(2Z,4S,6Z,8R,10Z)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 162928689
(1R,4E,7E,10S,11R)-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 15939725
(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
CID 23427136
(1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
CID 15690557
(1R,4E,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
CID 157009966
4-hydroxy-2-methylcyclohexa-2,5-dien-1-one
CID 130029355
8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 73238363
(2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 139584287
(1R,2S,5E,8E)-2,6,10,10-tetramethyl-16-oxatricyclo[10.3.1.04,15]hexadeca-3,5,8,12-tetraene-7,14-dione
CID 134574173
(4S)-4-hydroxy-2-methylcyclohex-2-en-1-one
CID 131106116
(1S,3S,5S,8Z,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 162818961
(1R,3R,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 134828043

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
The IUPAC name of (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one (CID 162985160) is (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one.
What is the SMILES notation for (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
The canonical SMILES for (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one is C/C1=C/[C@H](O)C[C@]2(C)O[C@@H]2CC(C)(C)/C=C\C1=O.
What is the InChIKey of (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
The InChIKey is RTKZIRJGSBHFAV-DNMHMWGESA-N. The full InChI is InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5-,10-7-/t11-,13+,15-/m0/s1.
What are the key properties of (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
(1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4Z,7Z,11R)-3-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one is sourced from PubChem (CID 162985160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).