(3R,4aR,5R,6R,8aR)-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 52931823

IUPAC(3R,4aR,5R,6R,8aR)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-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)=C[C@H](O)C[C@H]12
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)/t20-,21-,23+,26-,27-/m0/s1
InChIKeyKRLNRFUNUIQBKJ-SNSAYHBYSA-N
MW452.55 g/mol
LogP4.88
Rot. Bonds7

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

(3R,4aR,5R,6R,8aR)-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 52931823) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3R,4aR,5R,6R,8aR)-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 Name(3R,4aR,5R,6R,8aR)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID52931823
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(3R,4aR,5R,6R,8aR)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-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)=C[C@H](O)C[C@H]12
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)/t20-,21-,23+,26-,27-/m0/s1
InChIKeyKRLNRFUNUIQBKJ-SNSAYHBYSA-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 (3R,4aR,5R,6R,8aR)-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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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5R,6R,8aR)-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 (3R,4aR,5R,6R,8aR)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 52931823) is (3R,4aR,5R,6R,8aR)-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 (3R,4aR,5R,6R,8aR)-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 (3R,4aR,5R,6R,8aR)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-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)=C[C@H](O)C[C@H]12.
What is the InChIKey of (3R,4aR,5R,6R,8aR)-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-SNSAYHBYSA-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)/t20-,21-,23+,26-,27-/m0/s1.
What are the key properties of (3R,4aR,5R,6R,8aR)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(3R,4aR,5R,6R,8aR)-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 (3R,4aR,5R,6R,8aR)-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 52931823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).