(1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C38H50O7 — CID 162857094

About (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 162857094) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

• Compound Name: (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
• PubChem CID: 162857094
• Molecular Formula: C38H50O7
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.36
• IUPAC Name: (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
• SMILES: C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@]3(C[C@@H](C(C)(C)O)OC3=C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O
• InChI: InChI=1S/C38H50O7/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)43)20-29(36(9,10)44)45-33(38)30(32(37)42)31(41)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-40,44H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29-,37+,38-/m0/s1
• InChIKey: JNILVZATLAJYTR-LUZAWTANSA-N
• XLogP: 7.56
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

The IUPAC name of (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 162857094) is (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

What is the SMILES notation for (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

The canonical SMILES for (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@]3(C[C@@H](C(C)(C)O)OC3=C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O.

What is the InChIKey of (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

The InChIKey is JNILVZATLAJYTR-LUZAWTANSA-N. The full InChI is InChI=1S/C38H50O7/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)43)20-29(36(9,10)44)45-33(38)30(32(37)42)31(41)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-40,44H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29-,37+,38-/m0/s1.

What are the key properties of (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

(1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 618.81 g/mol, XLogP of 7.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,8S,10S)-6-(3,4-dihydroxybenzoyl)-3-(2-hydroxypropan-2-yl)-11,11-dimethyl-10-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 162857094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).