[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate

C17H26O3 — CID 11065787

IUPAC[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C=O)CC[C@H]21
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(4,20-12(3)19)16-6-5-13(10-18)9-15(14)16/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16+,17+/m0/s1
InChIKeyJJGYLHXEVHMANI-MWDXBVQZSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds3

About [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate

[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate (PubChem CID 11065787) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
PubChem CID11065787
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C=O)CC[C@H]21
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(4,20-12(3)19)16-6-5-13(10-18)9-15(14)16/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16+,17+/m0/s1
InChIKeyJJGYLHXEVHMANI-MWDXBVQZSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-(Acetyloxy)-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-2-chrysenecarboxaldehyde
CID 126946
(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
Acremeremophilane H
CID 132520161
[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
CID 637193
(4aR,5S,8R,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 11379715
(5,6-Diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
CID 14543713
[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
CID 14543714
[(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 21672628
(3S)-3-acetoxyeremophil-7(11),9(10)-dien-8-one
CID 102400871

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate?
The IUPAC name of [(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) is [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate is CC(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C=O)CC[C@H]21.
What is the InChIKey of [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate?
The InChIKey is JJGYLHXEVHMANI-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)14-7-8-17(4,20-12(3)19)16-6-5-13(10-18)9-15(14)16/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate?
[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate is sourced from PubChem (CID 11065787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).