methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate

C31H52O4 — CID 53262847

IUPACmethyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@@H](C(C)(C)O)[C@]1(C)CCC(=O)OC
InChIInChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1
InChIKeyKYHATJJXUGJUJJ-LUFVGXTESA-N
MW488.75 g/mol
LogP6.85
Rot. Bonds7

About methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate

methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate (PubChem CID 53262847) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate
PubChem CID53262847
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namemethyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@@H](C(C)(C)O)[C@]1(C)CCC(=O)OC
InChIInChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1
InChIKeyKYHATJJXUGJUJJ-LUFVGXTESA-N
XLogP6.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate with MolForge

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Related Compounds

Maslinic Acid
CID 73659
Asiatic Acid
CID 119034
Glycyrrhetinic Acid
CID 10114
Oleanolic Acid
CID 10494
(+)-Ursolic Acid
CID 64945
Hederagenin
CID 73299
Acetoxolone
CID 94320
Beta-Boswellic Acid
CID 168928
Echinocystic Acid
CID 73309
18Alpha-Glycyrrhetinic Acid
CID 73398
11-Deoxyglycyrrhetinic Acid
CID 12305517
3-O-Acetyloleanolic Acid
CID 151202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate (CID 53262847) is methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate is C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@@H](C(C)(C)O)[C@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate?
The InChIKey is KYHATJJXUGJUJJ-LUFVGXTESA-N. The full InChI is InChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1.
What are the key properties of methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate?
methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate has a molecular weight of 488.75 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 53262847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).