(4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C15H24O2 — CID 139591705

IUPAC(4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC(C)C1=C2C[C@@H](CO)CC[C@H]2[C@@H](C)CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)15-13-7-11(8-16)4-5-12(13)10(3)6-14(15)17/h9-12,16H,4-8H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyKHZOWMIRUOSWHN-SRVKXCTJSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds2

About (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

(4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 139591705) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID139591705
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC(C)C1=C2C[C@@H](CO)CC[C@H]2[C@@H](C)CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)15-13-7-11(8-16)4-5-12(13)10(3)6-14(15)17/h9-12,16H,4-8H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyKHZOWMIRUOSWHN-SRVKXCTJSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 139591705) is (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is CC(C)C1=C2C[C@@H](CO)CC[C@H]2[C@@H](C)CC1=O.
What is the InChIKey of (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is KHZOWMIRUOSWHN-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)15-13-7-11(8-16)4-5-12(13)10(3)6-14(15)17/h9-12,16H,4-8H2,1-3H3/t10-,11-,12-/m0/s1.
What are the key properties of (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
(4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S)-7-(hydroxymethyl)-4-methyl-1-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 139591705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).