(1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one

C15H24O2 — CID 11096613

IUPAC(1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCCC[C@]1(COC)C(=O)C=C[C@@H]2CCCCC21
InChIInChI=1S/C15H24O2/c1-3-10-15(11-17-2)13-7-5-4-6-12(13)8-9-14(15)16/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13?,15+/m0/s1
InChIKeyGOAYEKZKHSIMGY-RMTCENKZSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds4

About (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one

(1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 11096613) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID11096613
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCCC[C@]1(COC)C(=O)C=C[C@@H]2CCCCC21
InChIInChI=1S/C15H24O2/c1-3-10-15(11-17-2)13-7-5-4-6-12(13)8-9-14(15)16/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13?,15+/m0/s1
InChIKeyGOAYEKZKHSIMGY-RMTCENKZSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Triptoquinone B
CID 11724191
TriptoquinoneB
CID 19775902
(1S,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134840147
(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione
CID 134945180
(1S,8S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134964172
(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134979368
methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
CID 134991637
ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
CID 135034665
(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 135061408
(5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135061409
(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135061410
Methyl 4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-2-carboxylate
CID 283648

Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 11096613) is (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one is CCC[C@]1(COC)C(=O)C=C[C@@H]2CCCCC21.
What is the InChIKey of (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is GOAYEKZKHSIMGY-RMTCENKZSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-10-15(11-17-2)13-7-5-4-6-12(13)8-9-14(15)16/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13?,15+/m0/s1.
What are the key properties of (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one?
(1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-1-(methoxymethyl)-1-propyl-4a,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 11096613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).