(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C16H24O3 — CID 139256629

IUPAC(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C(C)CC[C@@H]1C(=O)[C@@H](O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C16H24O3/c1-10(2)6-7-12-13(17)14(18)16(11(3)4)9-8-15(12,5)19-16/h8-9,11-12,14,18H,1,6-7H2,2-5H3/t12-,14-,15-,16-/m1/s1
InChIKeyNOYACINDUKYFAM-DTZQCDIJSA-N
MW264.36 g/mol
LogP2.64
Rot. Bonds4

About (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 139256629) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID139256629
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C(C)CC[C@@H]1C(=O)[C@@H](O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C16H24O3/c1-10(2)6-7-12-13(17)14(18)16(11(3)4)9-8-15(12,5)19-16/h8-9,11-12,14,18H,1,6-7H2,2-5H3/t12-,14-,15-,16-/m1/s1
InChIKeyNOYACINDUKYFAM-DTZQCDIJSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-Hydroxy-4-methoxybisabola-2,10-dien-9-one
CID 14633008
(1S,2E,4S,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867891
(1S,2E,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867893
6-(5-Hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
CID 14633007
(1S,4S,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867890
(1S,4R,8S,11S,12R)-4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867892
4,5-Deoxyneodolabelline
CID 11438543
(1S,4S,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11709731
(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15252908
(1R,4S,5S)-4-hydroxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101583525
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 139256629) is (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C(C)CC[C@@H]1C(=O)[C@@H](O)[C@]2(C(C)C)C=C[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is NOYACINDUKYFAM-DTZQCDIJSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)6-7-12-13(17)14(18)16(11(3)4)9-8-15(12,5)19-16/h8-9,11-12,14,18H,1,6-7H2,2-5H3/t12-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 264.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 139256629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).