[(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C19H28O3 — CID 10935607

IUPAC[(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC=O)[C@H]21
InChIInChI=1S/C19H28O3/c1-4-13(2)19(21)22-17-9-5-7-15-11-10-14(3)16(18(15)17)8-6-12-20/h7,10-14,16-18H,4-6,8-9H2,1-3H3/t13-,14-,16-,17-,18-/m0/s1
InChIKeyLMVIPMDYVYNCMA-IAVJCBSLSA-N
MW304.43 g/mol
LogP4.08
Rot. Bonds6

About [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 10935607) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID10935607
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC=O)[C@H]21
InChIInChI=1S/C19H28O3/c1-4-13(2)19(21)22-17-9-5-7-15-11-10-14(3)16(18(15)17)8-6-12-20/h7,10-14,16-18H,4-6,8-9H2,1-3H3/t13-,14-,16-,17-,18-/m0/s1
InChIKeyLMVIPMDYVYNCMA-IAVJCBSLSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Related Compounds

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b-Cryptoxanthin palmitate
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[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
CID 162885861
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CID 163033160
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-hexadec-9-enoate
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17-Hydroxy-16-17-seco-estra-4,9,11-triene-3-one acetate
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ethyl (4S,5R,8S,13S)-12-methyltricyclo[6.4.1.04,13]trideca-1(12),2,6-triene-5-carboxylate
CID 12184271
methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
CID 24778100

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 10935607) is [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC=O)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is LMVIPMDYVYNCMA-IAVJCBSLSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-13(2)19(21)22-17-9-5-7-15-11-10-14(3)16(18(15)17)8-6-12-20/h7,10-14,16-18H,4-6,8-9H2,1-3H3/t13-,14-,16-,17-,18-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 304.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-7-methyl-8-(3-oxopropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10935607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).