(4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene

C12H18O — CID 102326052

IUPAC(4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene
SMILESC=CC[C@@]12CCCC[C@H]1CC=CO2
InChIInChI=1S/C12H18O/c1-2-8-12-9-4-3-6-11(12)7-5-10-13-12/h2,5,10-11H,1,3-4,6-9H2/t11-,12+/m0/s1
InChIKeyNBULWDYTFIEVDC-NWDGAFQWSA-N
MW178.28 g/mol
LogP3.43
Rot. Bonds2

About (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene

(4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene (PubChem CID 102326052) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene.

Molecular Properties

Compound Name(4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene
PubChem CID102326052
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene
SMILESC=CC[C@@]12CCCC[C@H]1CC=CO2
InChIInChI=1S/C12H18O/c1-2-8-12-9-4-3-6-11(12)7-5-10-13-12/h2,5,10-11H,1,3-4,6-9H2/t11-,12+/m0/s1
InChIKeyNBULWDYTFIEVDC-NWDGAFQWSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexyldihydropyran
CID 20290313
1-Oxaspiro[5.5]undec-2-ene
CID 21673928
4a,5,6,7,8,8a-Hexahydro-4H-1-benzopyran
CID 85782364
4-But-3-enyl-1-oxaspiro[2.5]octane
CID 11480652
(3R,4S)-4-prop-2-enyl-1-oxaspiro[2.5]octane
CID 15937102
(4S)-4-but-3-enyl-1-oxaspiro[2.5]octane
CID 139248669
1-Methylidene-4a,5,6,7,8,8a-hexahydroisochromene
CID 145841642
1-Methoxy-1,2-bis(prop-2-enyl)cyclohexane
CID 11116930
(7S,10R)-10-Methyl-7-(propan-2-yl)-1-oxaspiro[5.5]undec-2-ene
CID 71427882
4-cyclohexyl-3,4-dihydro-2H-pyran
CID 86195362
(3R,4R)-4-prop-2-enyl-1-oxaspiro[2.5]octane
CID 101495860
(6R,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undec-2-ene
CID 102148312

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene?
The IUPAC name of (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene (CID 102326052) is (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene.
What is the SMILES notation for (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene?
The canonical SMILES for (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene is C=CC[C@@]12CCCC[C@H]1CC=CO2.
What is the InChIKey of (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene?
The InChIKey is NBULWDYTFIEVDC-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18O/c1-2-8-12-9-4-3-6-11(12)7-5-10-13-12/h2,5,10-11H,1,3-4,6-9H2/t11-,12+/m0/s1.
What are the key properties of (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene?
(4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene has a molecular weight of 178.28 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-prop-2-enyl-4,4a,5,6,7,8-hexahydrochromene is sourced from PubChem (CID 102326052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).