(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one

C18H22O2 — CID 15352878

IUPAC(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCC[C@@H]2OCc1ccccc1
InChIInChI=1S/C18H22O2/c1-18-11-10-16(19)12-15(18)8-5-9-17(18)20-13-14-6-3-2-4-7-14/h2-4,6-7,12,17H,5,8-11,13H2,1H3/t17-,18-/m0/s1
InChIKeyBDRYNRZIXCMESC-ROUUACIJSA-N
MW270.37 g/mol
LogP4.05
Rot. Bonds3

About (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 15352878) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID15352878
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCC[C@@H]2OCc1ccccc1
InChIInChI=1S/C18H22O2/c1-18-11-10-16(19)12-15(18)8-5-9-17(18)20-13-14-6-3-2-4-7-14/h2-4,6-7,12,17H,5,8-11,13H2,1H3/t17-,18-/m0/s1
InChIKeyBDRYNRZIXCMESC-ROUUACIJSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 15352878) is (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@]12CCC(=O)C=C1CCC[C@@H]2OCc1ccccc1.
What is the InChIKey of (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is BDRYNRZIXCMESC-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-11-10-16(19)12-15(18)8-5-9-17(18)20-13-14-6-3-2-4-7-14/h2-4,6-7,12,17H,5,8-11,13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 270.37 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 15352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).