[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate

C19H26O4 — CID 57130843

IUPAC[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)CC)C=C2C=CC(C)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H26O4/c1-6-16(20)22-15-10-14-9-8-12(3)11-19(14,5)13(4)18(15)23-17(21)7-2/h8-11,13,15,18H,6-7H2,1-5H3/t13-,15-,18+,19+/m0/s1
InChIKeyXJRAMYMTZMPUHU-JECZMYCTSA-N
MW318.41 g/mol
LogP3.73
Rot. Bonds4

About [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate

[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate (PubChem CID 57130843) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate
PubChem CID57130843
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)CC)C=C2C=CC(C)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H26O4/c1-6-16(20)22-15-10-14-9-8-12(3)11-19(14,5)13(4)18(15)23-17(21)7-2/h8-11,13,15,18H,6-7H2,1-5H3/t13-,15-,18+,19+/m0/s1
InChIKeyXJRAMYMTZMPUHU-JECZMYCTSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Lutein diacetate
CID 11215944
[(E)-5-[(3S,4S,4aS,8aS)-3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 24853963
[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
CID 11825223
[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 162923254
[4-[18-(4-Acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 72754610
[(Z)-5-[(3S,4S,4aS,8aS)-3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 21601915
(3-Ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate
CID 15385535
[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 90474854
(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(2-((R)-6-oxo-5,6-dihydro-2H-pyran-2-yl)ethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CID 145996897
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
CID 11740124
[(2E,4E)-5-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl] acetate
CID 11809375
(3,4a,5-Trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate
CID 21188192

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate?
The IUPAC name of [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate (CID 57130843) is [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate.
What is the SMILES notation for [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate?
The canonical SMILES for [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)C=C2C=CC(C)=C[C@]2(C)[C@H]1C.
What is the InChIKey of [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate?
The InChIKey is XJRAMYMTZMPUHU-JECZMYCTSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-16(20)22-15-10-14-9-8-12(3)11-19(14,5)13(4)18(15)23-17(21)7-2/h8-11,13,15,18H,6-7H2,1-5H3/t13-,15-,18+,19+/m0/s1.
What are the key properties of [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate?
[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate has a molecular weight of 318.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate is sourced from PubChem (CID 57130843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).