(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

C16H26O2 — CID 162956600

IUPAC(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCO[C@@]1(C)CC[C@@H](C(C)C)[C@H]2C=C(C)C(=O)C[C@H]21
InChIInChI=1S/C16H26O2/c1-10(2)12-6-7-16(4,18-5)14-9-15(17)11(3)8-13(12)14/h8,10,12-14H,6-7,9H2,1-5H3/t12-,13+,14+,16-/m0/s1
InChIKeyBTNRRZLQYKOIDQ-NHIYQJMISA-N
MW250.38 g/mol
LogP3.61
Rot. Bonds2

About (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 162956600) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID162956600
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCO[C@@]1(C)CC[C@@H](C(C)C)[C@H]2C=C(C)C(=O)C[C@H]21
InChIInChI=1S/C16H26O2/c1-10(2)12-6-7-16(4,18-5)14-9-15(17)11(3)8-13(12)14/h8,10,12-14H,6-7,9H2,1-5H3/t12-,13+,14+,16-/m0/s1
InChIKeyBTNRRZLQYKOIDQ-NHIYQJMISA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 15275959
(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 15548660
(4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 26297667
10alpha-Hydroxyamorph-4-en-3-one
CID 10847433
(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11644246
(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 10014358
(-)-(1R,6S,7S,10R)-1-Hydroxycadinan-3-En-5-One
CID 11207108
10alpha,15-Dihydroxyamorph-4-en-3-one
CID 16109854
(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 90676284
(4aR,5S,8S,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 101652097
[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
CID 11065787
(4aR,5S,8R,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 11379715

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (CID 162956600) is (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is CO[C@@]1(C)CC[C@@H](C(C)C)[C@H]2C=C(C)C(=O)C[C@H]21.
What is the InChIKey of (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is BTNRRZLQYKOIDQ-NHIYQJMISA-N. The full InChI is InChI=1S/C16H26O2/c1-10(2)12-6-7-16(4,18-5)14-9-15(17)11(3)8-13(12)14/h8,10,12-14H,6-7,9H2,1-5H3/t12-,13+,14+,16-/m0/s1.
What are the key properties of (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
(4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8S,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 162956600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).