6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C27H32O6 — CID 75964317

IUPAC6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCC12CCC(COC(=O)c3ccccc3)C(C)(CCc3ccoc3)C1CC(O)C=C2C(=O)O
InChIInChI=1S/C27H32O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20-21,23,28H,8-9,11-12,15,17H2,1-2H3,(H,29,30)
InChIKeyKRLNRFUNUIQBKJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.88
Rot. Bonds7

About 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 75964317) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID75964317
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCC12CCC(COC(=O)c3ccccc3)C(C)(CCc3ccoc3)C1CC(O)C=C2C(=O)O
InChIInChI=1S/C27H32O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20-21,23,28H,8-9,11-12,15,17H2,1-2H3,(H,29,30)
InChIKeyKRLNRFUNUIQBKJ-UHFFFAOYSA-N
XLogP4.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Related Compounds

(4aS,5S,6S,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163000431
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 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
5-[2-(furan-3-yl)ethenyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162915574
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,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
[(1S,4R,4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 10810532
methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 14262650
(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
[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate
CID 10625077

Frequently Asked Questions

What is the IUPAC name of 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 75964317) is 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is CC12CCC(COC(=O)c3ccccc3)C(C)(CCc3ccoc3)C1CC(O)C=C2C(=O)O.
What is the InChIKey of 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is KRLNRFUNUIQBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20-21,23,28H,8-9,11-12,15,17H2,1-2H3,(H,29,30).
What are the key properties of 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 75964317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).