(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one

C24H32O3 — CID 162671375

IUPAC(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(=O)c1ccccc1
InChIInChI=1S/C24H32O3/c1-17-12-13-21-23(2,15-14-22(27)24(21,3)16-25)19(17)10-7-11-20(26)18-8-5-4-6-9-18/h4-9,11,19,21-22,25,27H,1,10,12-16H2,2-3H3/b11-7+/t19-,21+,22-,23+,24+/m1/s1
InChIKeyQUKRKDSKIXCBHB-SQAKROMBSA-N
MW368.52 g/mol
LogP4.56
Rot. Bonds5

About (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one

(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one (PubChem CID 162671375) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one
PubChem CID162671375
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(=O)c1ccccc1
InChIInChI=1S/C24H32O3/c1-17-12-13-21-23(2,15-14-22(27)24(21,3)16-25)19(17)10-7-11-20(26)18-8-5-4-6-9-18/h4-9,11,19,21-22,25,27H,1,10,12-16H2,2-3H3/b11-7+/t19-,21+,22-,23+,24+/m1/s1
InChIKeyQUKRKDSKIXCBHB-SQAKROMBSA-N
XLogP4.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one (CID 162671375) is (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one?
The InChIKey is QUKRKDSKIXCBHB-SQAKROMBSA-N. The full InChI is InChI=1S/C24H32O3/c1-17-12-13-21-23(2,15-14-22(27)24(21,3)16-25)19(17)10-7-11-20(26)18-8-5-4-6-9-18/h4-9,11,19,21-22,25,27H,1,10,12-16H2,2-3H3/b11-7+/t19-,21+,22-,23+,24+/m1/s1.
What are the key properties of (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one?
(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one has a molecular weight of 368.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 162671375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).