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

C14H22O — CID 11074565

IUPAC(4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)C=C12
InChIInChI=1S/C14H22O/c1-9(2)12-6-4-10(3)13-7-5-11(15)8-14(12)13/h8-10,12-13H,4-7H2,1-3H3/t10-,12+,13+/m1/s1
InChIKeyAQNMVDGKNNYAEW-WXHSDQCUSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds1

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

(4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 11074565) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID11074565
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)C=C12
InChIInChI=1S/C14H22O/c1-9(2)12-6-4-10(3)13-7-5-11(15)8-14(12)13/h8-10,12-13H,4-7H2,1-3H3/t10-,12+,13+/m1/s1
InChIKeyAQNMVDGKNNYAEW-WXHSDQCUSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 11074565) is (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is CC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)C=C12.
What is the InChIKey of (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is AQNMVDGKNNYAEW-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H22O/c1-9(2)12-6-4-10(3)13-7-5-11(15)8-14(12)13/h8-10,12-13H,4-7H2,1-3H3/t10-,12+,13+/m1/s1.
What are the key properties of (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
(4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8S)-5-methyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 11074565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).