(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C15H20O5 — CID 10660384

IUPAC(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@]2([C@H](O)C=C(C)C)C1=O
InChIInChI=1S/C15H20O5/c1-4-5-9-10(7-16)12(18)14-15(20-14,13(9)19)11(17)6-8(2)3/h4-6,11-12,14,16-18H,7H2,1-3H3/b5-4+/t11-,12-,14+,15-/m1/s1
InChIKeyBVDWYNXYKLDKKP-PRTNADNBSA-N
MW280.32 g/mol
LogP0.26
Rot. Bonds4

About (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10660384) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10660384
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@]2([C@H](O)C=C(C)C)C1=O
InChIInChI=1S/C15H20O5/c1-4-5-9-10(7-16)12(18)14-15(20-14,13(9)19)11(17)6-8(2)3/h4-6,11-12,14,16-18H,7H2,1-3H3/b5-4+/t11-,12-,14+,15-/m1/s1
InChIKeyBVDWYNXYKLDKKP-PRTNADNBSA-N
XLogP0.26
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Related Compounds

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(+)-Ambuic Acid
CID 637206
Ambuic Acid
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(1s,5r,6s)-4-[(1e)-1-Hepten-1-yl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
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Pestalic acid E
CID 139590833
(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 6917396
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10464548
7-Deacetoxyyanuthone
CID 10360155
(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25195250
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207985
(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25209872

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10660384) is (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is C/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@]2([C@H](O)C=C(C)C)C1=O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is BVDWYNXYKLDKKP-PRTNADNBSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-5-9-10(7-16)12(18)14-15(20-14,13(9)19)11(17)6-8(2)3/h4-6,11-12,14,16-18H,7H2,1-3H3/b5-4+/t11-,12-,14+,15-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 280.32 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10660384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).