(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one

C19H22O2 — CID 139254499

IUPAC(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one
SMILESC=CCOC1(C)CC[C@@]2(C)CC(=O)C(c3ccccc3)=C12
InChIInChI=1S/C19H22O2/c1-4-12-21-19(3)11-10-18(2)13-15(20)16(17(18)19)14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3/t18-,19?/m0/s1
InChIKeyHPOXRCYWVPDHHM-OYKVQYDMSA-N
MW282.38 g/mol
LogP4.17
Rot. Bonds4

About (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one

(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one (PubChem CID 139254499) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one
PubChem CID139254499
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one
SMILESC=CCOC1(C)CC[C@@]2(C)CC(=O)C(c3ccccc3)=C12
InChIInChI=1S/C19H22O2/c1-4-12-21-19(3)11-10-18(2)13-15(20)16(17(18)19)14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3/t18-,19?/m0/s1
InChIKeyHPOXRCYWVPDHHM-OYKVQYDMSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2,3-diphenylcyclohex-2-en-1-one
CID 142736509
(3aS)-6-phenyl-3a-prop-2-enyl-3,4-dihydro-1H-cyclopenta[c]furan-5-one
CID 135054362
1-ethenyl-2-prop-2-enoxybenzene;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 174952224
2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one
CID 102137689
disodium;1,1'-biphenyl;hydride;3-prop-2-enoxyprop-1-ene
CID 173405020
5-(dimethylamino)-5-methyl-2,3-diphenylcyclopent-2-en-1-one
CID 44631650
3-phenyl-4-prop-2-enyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 134851738
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
CID 118646208
1,1'-biphenyl;bis(dihydroxy(oxo)phosphanium);3-prop-2-enoxyprop-1-ene
CID 173226505
(3-methyl-2-phenyl-3-prop-2-enylcyclopropen-1-yl)benzene
CID 12584652
1,1'-biphenyl;ethane;prop-1-ene
CID 156726173
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237

Frequently Asked Questions

What is the IUPAC name of (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one?
The IUPAC name of (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one (CID 139254499) is (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one.
What is the SMILES notation for (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one?
The canonical SMILES for (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one is C=CCOC1(C)CC[C@@]2(C)CC(=O)C(c3ccccc3)=C12.
What is the InChIKey of (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one?
The InChIKey is HPOXRCYWVPDHHM-OYKVQYDMSA-N. The full InChI is InChI=1S/C19H22O2/c1-4-12-21-19(3)11-10-18(2)13-15(20)16(17(18)19)14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3/t18-,19?/m0/s1.
What are the key properties of (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one?
(6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one has a molecular weight of 282.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-4,6a-dimethyl-3-phenyl-4-prop-2-enoxy-5,6-dihydro-1H-pentalen-2-one is sourced from PubChem (CID 139254499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).