(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol

C19H30O5 — CID 162868422

IUPAC(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
SMILESCCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]23O[C@H]3[C@@H]1O
InChIInChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19-/m0/s1
InChIKeyBAJVQMTZYHWAMD-MHMTWCQKSA-N
MW338.44 g/mol
LogP1.85
Rot. Bonds6

About (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol

(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol (PubChem CID 162868422) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol.

Molecular Properties

Compound Name(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
PubChem CID162868422
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
SMILESCCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]23O[C@H]3[C@@H]1O
InChIInChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19-/m0/s1
InChIKeyBAJVQMTZYHWAMD-MHMTWCQKSA-N
XLogP1.85
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1aR,2R,4aR,7R,8aS)-3-hept-1-enyl-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
CID 156581907
3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 163063918
(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol
CID 70538791
2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
CID 14784789
3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 72790071
[(Z)-hept-1-enyl]-hydroxy-oxophosphanium
CID 23271383
2-heptadeca-8,10-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
CID 123144955
(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
CID 170989997
1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide
CID 91581530
(5E,7E)-trideca-5,7-dien-1-ol
CID 10943429
(Z)-N-chlorooctadec-9-enamide
CID 174372147
[2-[(E)-heptadec-2-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 6435898

Frequently Asked Questions

What is the IUPAC name of (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
The IUPAC name of (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol (CID 162868422) is (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol.
What is the SMILES notation for (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
The canonical SMILES for (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol is CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]23O[C@H]3[C@@H]1O.
What is the InChIKey of (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
The InChIKey is BAJVQMTZYHWAMD-MHMTWCQKSA-N. The full InChI is InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19-/m0/s1.
What are the key properties of (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol has a molecular weight of 338.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol is sourced from PubChem (CID 162868422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).