(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

C27H32O5 — CID 163000431

IUPAC(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
SMILESC[C@@]1(CCc2ccoc2)[C@@H](COC(=O)c2ccccc2)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]12
InChIInChI=1S/C27H32O5/c1-26(14-11-19-13-16-31-17-19)21(18-32-25(30)20-7-4-3-5-8-20)12-15-27(2)22(24(28)29)9-6-10-23(26)27/h3-5,7-9,13,16-17,21,23H,6,10-12,14-15,18H2,1-2H3,(H,28,29)/t21-,23+,26-,27-/m1/s1
InChIKeyDLXCJIWTYVKNPT-BFDUNJCPSA-N
MW436.55 g/mol
LogP5.91
Rot. Bonds7

About (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

(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 (PubChem CID 163000431) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163000431
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(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
SMILESC[C@@]1(CCc2ccoc2)[C@@H](COC(=O)c2ccccc2)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]12
InChIInChI=1S/C27H32O5/c1-26(14-11-19-13-16-31-17-19)21(18-32-25(30)20-7-4-3-5-8-20)12-15-27(2)22(24(28)29)9-6-10-23(26)27/h3-5,7-9,13,16-17,21,23H,6,10-12,14-15,18H2,1-2H3,(H,28,29)/t21-,23+,26-,27-/m1/s1
InChIKeyDLXCJIWTYVKNPT-BFDUNJCPSA-N
XLogP5.91
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
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,5R,6S,8aR)-6-(hydroxymethyl)-5,8a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162882038
(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
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
[(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
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
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 162989264
[(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 101289528
3-[[8-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-3-oxopropanoic acid
CID 163009994
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(CCc2ccoc2)[C@@H](COC(=O)c2ccccc2)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DLXCJIWTYVKNPT-BFDUNJCPSA-N. The full InChI is InChI=1S/C27H32O5/c1-26(14-11-19-13-16-31-17-19)21(18-32-25(30)20-7-4-3-5-8-20)12-15-27(2)22(24(28)29)9-6-10-23(26)27/h3-5,7-9,13,16-17,21,23H,6,10-12,14-15,18H2,1-2H3,(H,28,29)/t21-,23+,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163000431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).