(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one

C15H22O2 — CID 46930873

IUPAC(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESC=C(CO)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3/t11-,12+,15+/m0/s1
InChIKeyFPGPQYSZUYXEAO-YWPYICTPSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds2

About (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one

(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one (PubChem CID 46930873) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
PubChem CID46930873
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESC=C(CO)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3/t11-,12+,15+/m0/s1
InChIKeyFPGPQYSZUYXEAO-YWPYICTPSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one (CID 46930873) is (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one is C=C(CO)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is FPGPQYSZUYXEAO-YWPYICTPSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3/t11-,12+,15+/m0/s1.
What are the key properties of (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 46930873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).