(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C21H25FO2 — CID 153485565

IUPAC(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESC=CC[C@H]1C(O)CC[C@@]2(C)C(=O)/C(=C/c3ccccc3F)CC[C@H]12
InChIInChI=1S/C21H25FO2/c1-3-6-16-17-10-9-15(13-14-7-4-5-8-18(14)22)20(24)21(17,2)12-11-19(16)23/h3-5,7-8,13,16-17,19,23H,1,6,9-12H2,2H3/b15-13+/t16-,17-,19?,21-/m1/s1
InChIKeyIKEQVHUGSRHECV-DRCGKLTKSA-N
MW328.43 g/mol
LogP4.54
Rot. Bonds3

About (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 153485565) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID153485565
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Name(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESC=CC[C@H]1C(O)CC[C@@]2(C)C(=O)/C(=C/c3ccccc3F)CC[C@H]12
InChIInChI=1S/C21H25FO2/c1-3-6-16-17-10-9-15(13-14-7-4-5-8-18(14)22)20(24)21(17,2)12-11-19(16)23/h3-5,7-8,13,16-17,19,23H,1,6,9-12H2,2H3/b15-13+/t16-,17-,19?,21-/m1/s1
InChIKeyIKEQVHUGSRHECV-DRCGKLTKSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(5S,8S,9R,10S,13R,14R,16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897762
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124764937
(3Z,4aS,5S)-3-[(2-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 68965015
(3E,4aS,8S)-3-[(2-fluorophenyl)methylidene]-8-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 69361381
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 68965164
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162667
(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162662
4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
CID 68964199
(7E)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
CID 11290694
(2Z)-2-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 68643063
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
CID 154186564

Frequently Asked Questions

What is the IUPAC name of (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 153485565) is (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is C=CC[C@H]1C(O)CC[C@@]2(C)C(=O)/C(=C/c3ccccc3F)CC[C@H]12.
What is the InChIKey of (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is IKEQVHUGSRHECV-DRCGKLTKSA-N. The full InChI is InChI=1S/C21H25FO2/c1-3-6-16-17-10-9-15(13-14-7-4-5-8-18(14)22)20(24)21(17,2)12-11-19(16)23/h3-5,7-8,13,16-17,19,23H,1,6,9-12H2,2H3/b15-13+/t16-,17-,19?,21-/m1/s1.
What are the key properties of (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 328.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 153485565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).