(4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one

C16H22O2 — CID 10824338

IUPAC(4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
SMILESCOC1=C[C@]2(C)CCC(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3/t16-/m0/s1
InChIKeyFHNDXUYNRPSKDT-INIZCTEOSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds2

About (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one

(4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one (PubChem CID 10824338) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
PubChem CID10824338
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
SMILESCOC1=C[C@]2(C)CCC(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3/t16-/m0/s1
InChIKeyFHNDXUYNRPSKDT-INIZCTEOSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Metachromin C
CID 6440837
(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10610431
(4aS)-3-methoxy-4a-methyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
CID 10489753
(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10706468
Metachromins X
CID 156019138
3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 21601881
Metachromin A Monomethylate
CID 11164649
2-Methoxy-6-(octahydro-naphthalen-1-ylidenemethyl)-[1,4]benzoquinone
CID 11129889
2-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10088781
Isometachromin
CID 6438776
(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one
CID 127028247
(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 14262576

Frequently Asked Questions

What is the IUPAC name of (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
The IUPAC name of (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one (CID 10824338) is (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one.
What is the SMILES notation for (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
The canonical SMILES for (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one is COC1=C[C@]2(C)CCC(C(C)C)=CC2=C(C)C1=O.
What is the InChIKey of (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
The InChIKey is FHNDXUYNRPSKDT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3/t16-/m0/s1.
What are the key properties of (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
(4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one is sourced from PubChem (CID 10824338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).