(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C10H10O4 — CID 6917396

IUPAC(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C10H10O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,9-11H,4H2,1H3/b3-2+/t9-,10+/m0/s1
InChIKeyMBCPVQLLSPBHSA-MDCNRGEUSA-N
MW194.19 g/mol
LogP-0.23
Rot. Bonds2

About (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 6917396) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID6917396
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C10H10O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,9-11H,4H2,1H3/b3-2+/t9-,10+/m0/s1
InChIKeyMBCPVQLLSPBHSA-MDCNRGEUSA-N
XLogP-0.23
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Parasitenone
CID 636767
Panepoxydone
CID 11148494
Phyllostine
CID 168678
(1s,5r,6s)-4-[(1e)-1-Hepten-1-yl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11414080
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10464548
Panepoxydon
CID 10130519
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 13019118
Hydroxy-jesterone
CID 636983
Jesterone
CID 10515747
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-en-1-yl)-7-oxabicyclo(4.1.0)hept-3-en-2-one
CID 161704
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 6917357
(1R,6S)-3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 10130903

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 6917396) is (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is C/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is MBCPVQLLSPBHSA-MDCNRGEUSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,9-11H,4H2,1H3/b3-2+/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 194.19 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-(hydroxymethyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 6917396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).