(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one

C18H20O2 — CID 68835490

IUPAC(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESC=CC[C@]12CCC(=O)C=C1CCc1cc(OC)ccc12
InChIInChI=1S/C18H20O2/c1-3-9-18-10-8-15(19)12-14(18)5-4-13-11-16(20-2)6-7-17(13)18/h3,6-7,11-12H,1,4-5,8-10H2,2H3/t18-/m0/s1
InChIKeyOHHLBCVBBJOXEC-SFHVURJKSA-N
MW268.36 g/mol
LogP3.74
Rot. Bonds3

About (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one

(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 68835490) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID68835490
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESC=CC[C@]12CCC(=O)C=C1CCc1cc(OC)ccc12
InChIInChI=1S/C18H20O2/c1-3-9-18-10-8-15(19)12-14(18)5-4-13-11-16(20-2)6-7-17(13)18/h3,6-7,11-12H,1,4-5,8-10H2,2H3/t18-/m0/s1
InChIKeyOHHLBCVBBJOXEC-SFHVURJKSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.74
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

(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68857927
(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
CID 11726899
7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 157082028
7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one
CID 102114513
5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
CID 157194306
7-methoxy-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23331357
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one
CID 68581265
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049

Frequently Asked Questions

What is the IUPAC name of (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one (CID 68835490) is (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one is C=CC[C@]12CCC(=O)C=C1CCc1cc(OC)ccc12.
What is the InChIKey of (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is OHHLBCVBBJOXEC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-9-18-10-8-15(19)12-14(18)5-4-13-11-16(20-2)6-7-17(13)18/h3,6-7,11-12H,1,4-5,8-10H2,2H3/t18-/m0/s1.
What are the key properties of (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one?
(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 68835490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).