(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

C38H50O7 — CID 162952064

IUPAC(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)=CC[C@@H]1C[C@]23C[C@H](C=CC(C)(C)O)C(C)(C)OC2=C(C(=O)c2ccc(O)c(O)c2)C(=O)[C@@](CC=C(C)C)(C3=O)C1(C)C
InChIInChI=1S/C38H50O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1
InChIKeyJLAFCMSSCDCWHQ-PDNWVDACSA-N
MW618.81 g/mol
LogP7.56
Rot. Bonds8

About (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (PubChem CID 162952064) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.

Molecular Properties

Compound Name(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID162952064
Molecular FormulaC38H50O7
Molecular Weight618.81 g/mol
Exact Mass618.36
IUPAC Name(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)=CC[C@@H]1C[C@]23C[C@H](C=CC(C)(C)O)C(C)(C)OC2=C(C(=O)c2ccc(O)c(O)c2)C(=O)[C@@](CC=C(C)C)(C3=O)C1(C)C
InChIInChI=1S/C38H50O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1
InChIKeyJLAFCMSSCDCWHQ-PDNWVDACSA-N
XLogP7.56
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The IUPAC name of (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (CID 162952064) is (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.
What is the SMILES notation for (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The canonical SMILES for (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is CC(C)=CC[C@@H]1C[C@]23C[C@H](C=CC(C)(C)O)C(C)(C)OC2=C(C(=O)c2ccc(O)c(O)c2)C(=O)[C@@](CC=C(C)C)(C3=O)C1(C)C.
What is the InChIKey of (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The InChIKey is JLAFCMSSCDCWHQ-PDNWVDACSA-N. The full InChI is InChI=1S/C38H50O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1.
What are the key properties of (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
(1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione has a molecular weight of 618.81 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is sourced from PubChem (CID 162952064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).