(1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

C38H50O7 — CID 11433532

IUPAC(1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESC=C(C)CC[C@@H](C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](C(=O)c3ccc(O)c(O)c3)(C(=O)C3=C2O[C@@H](C(C)(C)O)C3)C1(C)C)C(=C)C
InChIInChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)33-27(19-30(45-33)36(9,10)44)32(42)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26+,30+,37-,38+/m0/s1
InChIKeyVFFHZZBYMYASGN-ITQIFJTGSA-N
MW618.81 g/mol
LogP7.56
Rot. Bonds11

About (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

(1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (PubChem CID 11433532) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.

Molecular Properties

Compound Name(1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID11433532
Molecular FormulaC38H50O7
Molecular Weight618.81 g/mol
Exact Mass618.36
IUPAC Name(1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESC=C(C)CC[C@@H](C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](C(=O)c3ccc(O)c(O)c3)(C(=O)C3=C2O[C@@H](C(C)(C)O)C3)C1(C)C)C(=C)C
InChIInChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)33-27(19-30(45-33)36(9,10)44)32(42)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26+,30+,37-,38+/m0/s1
InChIKeyVFFHZZBYMYASGN-ITQIFJTGSA-N
XLogP7.56
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The IUPAC name of (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (CID 11433532) is (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.
What is the SMILES notation for (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The canonical SMILES for (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is C=C(C)CC[C@@H](C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](C(=O)c3ccc(O)c(O)c3)(C(=O)C3=C2O[C@@H](C(C)(C)O)C3)C1(C)C)C(=C)C.
What is the InChIKey of (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The InChIKey is VFFHZZBYMYASGN-ITQIFJTGSA-N. The full InChI is InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)33-27(19-30(45-33)36(9,10)44)32(42)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26+,30+,37-,38+/m0/s1.
What are the key properties of (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
(1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione has a molecular weight of 618.81 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,10R)-8-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1-(3-methylbut-2-enyl)-10-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is sourced from PubChem (CID 11433532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).