methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C23H32O5 — CID 14037446

IUPACmethyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC(OC(C)=O)CC2C1(C)CCC(C)C2(C)CCc1ccoc1
InChIInChI=1S/C23H32O5/c1-15-6-9-23(4)19(21(25)26-5)12-18(28-16(2)24)13-20(23)22(15,3)10-7-17-8-11-27-14-17/h8,11-12,14-15,18,20H,6-7,9-10,13H2,1-5H3
InChIKeyAHATTYLVLSMFAQ-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.71
Rot. Bonds5

About methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 14037446) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID14037446
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC(OC(C)=O)CC2C1(C)CCC(C)C2(C)CCc1ccoc1
InChIInChI=1S/C23H32O5/c1-15-6-9-23(4)19(21(25)26-5)12-18(28-16(2)24)13-20(23)22(15,3)10-7-17-8-11-27-14-17/h8,11-12,14-15,18,20H,6-7,9-10,13H2,1-5H3
InChIKeyAHATTYLVLSMFAQ-UHFFFAOYSA-N
XLogP4.71
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
CID 45102242

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 14037446) is methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=CC(OC(C)=O)CC2C1(C)CCC(C)C2(C)CCc1ccoc1.
What is the InChIKey of methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is AHATTYLVLSMFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-15-6-9-23(4)19(21(25)26-5)12-18(28-16(2)24)13-20(23)22(15,3)10-7-17-8-11-27-14-17/h8,11-12,14-15,18,20H,6-7,9-10,13H2,1-5H3.
What are the key properties of methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 14037446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).