[(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

C41H68O8 — CID 126492845

About [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

[(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 126492845) has the molecular formula C41H68O8 and a molecular weight of 688.99 g/mol. Its IUPAC name is [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
• PubChem CID: 126492845
• Molecular Formula: C41H68O8
• Molecular Weight: 688.99 g/mol
• Exact Mass: 688.49
• IUPAC Name: [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
• SMILES: C=CCC1[C@@]2(C)CC[C@H](O)[C@](C)(COC(=O)/C(C)=C/C)C2CC[C@@]1(C)C(C)(C)C[C@@H](O)[C@]1(COC(=O)/C(C)=C/C)CCC(C)(C)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C41H68O8/c1-13-16-29-38(10)19-18-30(42)39(11,24-48-34(46)26(4)14-2)28(38)17-20-40(29,12)37(8,9)23-31(43)41(25-49-35(47)27(5)15-3)22-21-36(6,7)32(44)33(41)45/h13-15,28-33,42-45H,1,16-25H2,2-12H3/b26-14+,27-15+/t28?,29?,30-,31+,32-,33-,38-,39+,40+,41+/m0/s1
• InChIKey: QTOCCMAKLGMWPK-LRKVKOPASA-N
• XLogP: 7.09
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.99
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?

The IUPAC name of [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (CID 126492845) is [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is C=CCC1[C@@]2(C)CC[C@H](O)[C@](C)(COC(=O)/C(C)=C/C)C2CC[C@@]1(C)C(C)(C)C[C@@H](O)[C@]1(COC(=O)/C(C)=C/C)CCC(C)(C)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?

The InChIKey is QTOCCMAKLGMWPK-LRKVKOPASA-N. The full InChI is InChI=1S/C41H68O8/c1-13-16-29-38(10)19-18-30(42)39(11,24-48-34(46)26(4)14-2)28(38)17-20-40(29,12)37(8,9)23-31(43)41(25-49-35(47)27(5)15-3)22-21-36(6,7)32(44)33(41)45/h13-15,28-33,42-45H,1,16-25H2,2-12H3/b26-14+,27-15+/t28?,29?,30-,31+,32-,33-,38-,39+,40+,41+/m0/s1.

What are the key properties of [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?

[(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 688.99 g/mol, XLogP of 7.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4aR,6R)-6-[(4R)-4-[(1R,2R,3R)-2,3-dihydroxy-4,4-dimethyl-1-[[(E)-2-methylbut-2-enoyl]oxymethyl]cyclohexyl]-4-hydroxy-2-methylbutan-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 126492845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).