(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione

C38H50O6 — CID 123956601

IUPAC(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O
InChIInChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,31,39-40H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,31?,37-,38+/m1/s1
InChIKeyYESGFVCPMZHDNK-UJQGTEBESA-N
MW602.81 g/mol
LogP8.29
Rot. Bonds11

About (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione

(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 123956601) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID123956601
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O
InChIInChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,31,39-40H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,31?,37-,38+/m1/s1
InChIKeyYESGFVCPMZHDNK-UJQGTEBESA-N
XLogP8.29
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione with MolForge

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Related Compounds

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(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
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(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
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Guttiferone E
CID 5352088

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione (CID 123956601) is (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O.
What is the InChIKey of (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is YESGFVCPMZHDNK-UJQGTEBESA-N. The full InChI is InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,31,39-40H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,31?,37-,38+/m1/s1.
What are the key properties of (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 602.81 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 123956601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).