(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C16H24O3 — CID 10038451

IUPAC(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=CC[C@]12C[C@@H](C)C(=O)C=C1CCC[C@@H]2OCOC
InChIInChI=1S/C16H24O3/c1-4-8-16-10-12(2)14(17)9-13(16)6-5-7-15(16)19-11-18-3/h4,9,12,15H,1,5-8,10-11H2,2-3H3/t12-,15+,16+/m1/s1
InChIKeyXWXDEWWJFQMJJJ-KCXAZCMYSA-N
MW264.36 g/mol
LogP3.26
Rot. Bonds5

About (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 10038451) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID10038451
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=CC[C@]12C[C@@H](C)C(=O)C=C1CCC[C@@H]2OCOC
InChIInChI=1S/C16H24O3/c1-4-8-16-10-12(2)14(17)9-13(16)6-5-7-15(16)19-11-18-3/h4,9,12,15H,1,5-8,10-11H2,2-3H3/t12-,15+,16+/m1/s1
InChIKeyXWXDEWWJFQMJJJ-KCXAZCMYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978
methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
CID 53343984
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
CID 11110260
4-[2-(methoxymethoxy)ethyl]-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 11770519
(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11218249
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14933503
(3S)-1-ethenyl-3-(methoxymethoxy)cyclohexene
CID 100956681
(2R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10990722
cis-(2R,4R)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
CID 124635148
cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
CID 124635151
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 10038451) is (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=CC[C@]12C[C@@H](C)C(=O)C=C1CCC[C@@H]2OCOC.
What is the InChIKey of (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is XWXDEWWJFQMJJJ-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-8-16-10-12(2)14(17)9-13(16)6-5-7-15(16)19-11-18-3/h4,9,12,15H,1,5-8,10-11H2,2-3H3/t12-,15+,16+/m1/s1.
What are the key properties of (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 264.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 10038451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).