(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione

C38H50O6 — CID 159990538

IUPAC(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccc(O)c(O)c3)(C(=O)C(CC=C(C)C)=C1O)C2=O
InChIInChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-37-21-28(16-12-23(3)4)36(9,10)38(35(37)44,32(41)26-15-18-30(39)31(40)19-26)34(43)29(33(37)42)17-13-24(5)6/h11-13,15,18-19,27-28,39-40,42H,7,14,16-17,20-21H2,1-6,8-10H3/t27-,28-,37+,38-/m0/s1
InChIKeyZWBDVQCIAGRBHT-JGWHSXGBSA-N
MW602.81 g/mol
LogP8.91
Rot. Bonds11

About (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione

(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 159990538) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID159990538
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccc(O)c(O)c3)(C(=O)C(CC=C(C)C)=C1O)C2=O
InChIInChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-37-21-28(16-12-23(3)4)36(9,10)38(35(37)44,32(41)26-15-18-30(39)31(40)19-26)34(43)29(33(37)42)17-13-24(5)6/h11-13,15,18-19,27-28,39-40,42H,7,14,16-17,20-21H2,1-6,8-10H3/t27-,28-,37+,38-/m0/s1
InChIKeyZWBDVQCIAGRBHT-JGWHSXGBSA-N
XLogP8.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 58.91
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione (CID 159990538) is (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione is C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccc(O)c(O)c3)(C(=O)C(CC=C(C)C)=C1O)C2=O.
What is the InChIKey of (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is ZWBDVQCIAGRBHT-JGWHSXGBSA-N. The full InChI is InChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-37-21-28(16-12-23(3)4)36(9,10)38(35(37)44,32(41)26-15-18-30(39)31(40)19-26)34(43)29(33(37)42)17-13-24(5)6/h11-13,15,18-19,27-28,39-40,42H,7,14,16-17,20-21H2,1-6,8-10H3/t27-,28-,37+,38-/m0/s1.
What are the key properties of (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 602.81 g/mol, XLogP of 8.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 159990538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).