(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one

C16H24O2 — CID 10944794

IUPAC(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
SMILESCO[C@@]1(C)C[C@H]2C(=CC1=O)C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C16H24O2/c1-10(2)12-7-6-11(3)13-8-15(17)16(4,18-5)9-14(12)13/h6,8,10,12,14H,7,9H2,1-5H3/t12-,14-,16+/m1/s1
InChIKeyWNVGXIGDSODCRK-XPKDYRNWSA-N
MW248.37 g/mol
LogP3.53
Rot. Bonds2

About (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one

(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one (PubChem CID 10944794) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
PubChem CID10944794
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
SMILESCO[C@@]1(C)C[C@H]2C(=CC1=O)C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C16H24O2/c1-10(2)12-7-6-11(3)13-8-15(17)16(4,18-5)9-14(12)13/h6,8,10,12,14H,7,9H2,1-5H3/t12-,14-,16+/m1/s1
InChIKeyWNVGXIGDSODCRK-XPKDYRNWSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 11053140
2,6-dimethyl-5-propan-2-ylcyclohex-2-en-1-one
CID 73047399
(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 125113933
8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 72815139
(4R,5R)-1,5-dimethyl-4-propan-2-ylcyclohexene;(4R,5S)-1,5-dimethyl-4-propan-2-ylcyclohexene;(4S,5R)-1,5-dimethyl-4-propan-2-ylcyclohexene;(4S,5S)-1,5-dimethyl-4-propan-2-ylcyclohexene;methane
CID 159750866
2-methoxy-2-methylcyclopropan-1-one
CID 57185083
3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
CID 101489357
(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 162924579
(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid
CID 102361382
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
(4R,5S)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15287259
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11117756

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one (CID 10944794) is (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one is CO[C@@]1(C)C[C@H]2C(=CC1=O)C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
The InChIKey is WNVGXIGDSODCRK-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(2)12-7-6-11(3)13-8-15(17)16(4,18-5)9-14(12)13/h6,8,10,12,14H,7,9H2,1-5H3/t12-,14-,16+/m1/s1.
What are the key properties of (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 10944794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).