(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C23H32O2 — CID 155531457

IUPAC(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1ccccc1
InChIInChI=1S/C23H32O2/c1-17-12-13-20-22(2,15-14-21(25)23(20,3)16-24)19(17)11-7-10-18-8-5-4-6-9-18/h4-10,19-21,24-25H,1,11-16H2,2-3H3/b10-7+/t19-,20+,21-,22+,23+/m1/s1
InChIKeyYFRKHXMWWXHTRT-WYQIRTEWSA-N
MW340.51 g/mol
LogP4.83
Rot. Bonds4

About (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 155531457) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID155531457
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1ccccc1
InChIInChI=1S/C23H32O2/c1-17-12-13-20-22(2,15-14-21(25)23(20,3)16-24)19(17)11-7-10-18-8-5-4-6-9-18/h4-10,19-21,24-25H,1,11-16H2,2-3H3/b10-7+/t19-,20+,21-,22+,23+/m1/s1
InChIKeyYFRKHXMWWXHTRT-WYQIRTEWSA-N
XLogP4.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 155531457) is (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1ccccc1.
What is the InChIKey of (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is YFRKHXMWWXHTRT-WYQIRTEWSA-N. The full InChI is InChI=1S/C23H32O2/c1-17-12-13-20-22(2,15-14-21(25)23(20,3)16-24)19(17)11-7-10-18-8-5-4-6-9-18/h4-10,19-21,24-25H,1,11-16H2,2-3H3/b10-7+/t19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 340.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 155531457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).