(1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one

C16H26O4 — CID 11644861

IUPAC(1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESCCC(C)C(O)/C=C/[C@H]1[C@]2(C)CC(=O)C(O)[C@@]1(C)CO2
InChIInChI=1S/C16H26O4/c1-5-10(2)11(17)6-7-13-15(3)9-20-16(13,4)8-12(18)14(15)19/h6-7,10-11,13-14,17,19H,5,8-9H2,1-4H3/b7-6+/t10?,11?,13-,14?,15+,16+/m1/s1
InChIKeyBYXLHWMYPCTLJI-KXAWNLSBSA-N
MW282.38 g/mol
LogP1.69
Rot. Bonds4

About (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one

(1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11644861) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID11644861
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESCCC(C)C(O)/C=C/[C@H]1[C@]2(C)CC(=O)C(O)[C@@]1(C)CO2
InChIInChI=1S/C16H26O4/c1-5-10(2)11(17)6-7-13-15(3)9-20-16(13,4)8-12(18)14(15)19/h6-7,10-11,13-14,17,19H,5,8-9H2,1-4H3/b7-6+/t10?,11?,13-,14?,15+,16+/m1/s1
InChIKeyBYXLHWMYPCTLJI-KXAWNLSBSA-N
XLogP1.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Drummondol
CID 44559359
Annuionone H
CID 101765546
8-hydroxy-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 6440575
(1R,5R,8R)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 11264947
(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 162949097
(1R,5R,8R)-8-hydroxy-8-[(E,3R)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 162949100
(1R,5R,8R)-8-hydroxy-8-[(3R)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 162949098
2-Ethenyl-8-hydroxy-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-3-en-9-one
CID 20631227
(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione
CID 54328355
8-Hydroxy-8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 156885
2-Hydroxy-8-(3-hydroxy-4-methylhex-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 73040394
(1R,5S)-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 132532241

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (CID 11644861) is (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is CCC(C)C(O)/C=C/[C@H]1[C@]2(C)CC(=O)C(O)[C@@]1(C)CO2.
What is the InChIKey of (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is BYXLHWMYPCTLJI-KXAWNLSBSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-10(2)11(17)6-7-13-15(3)9-20-16(13,4)8-12(18)14(15)19/h6-7,10-11,13-14,17,19H,5,8-9H2,1-4H3/b7-6+/t10?,11?,13-,14?,15+,16+/m1/s1.
What are the key properties of (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
(1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 282.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-2-hydroxy-8-[(E)-3-hydroxy-4-methylhex-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11644861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).