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

C38H50O5 — CID 102283885

IUPAC(1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)CC[C@@H]1C[C@]2(C[C@H](CC=C(C)C)C(=C)C)C(=O)C(=C(O)c3cccc(O)c3)C(=O)[C@@](CCC(=C)C)(C2=O)C1(C)C
InChIInChI=1S/C38H50O5/c1-23(2)14-16-28(26(7)8)21-37-22-29(17-15-24(3)4)36(9,10)38(35(37)43,19-18-25(5)6)34(42)31(33(37)41)32(40)27-12-11-13-30(39)20-27/h11-14,20,28-29,39-40H,3,5,7,15-19,21-22H2,1-2,4,6,8-10H3/t28-,29+,37+,38-/m0/s1
InChIKeyQJPFBEKUNZRFKX-JJBABQCSSA-N
MW586.81 g/mol
LogP9.05
Rot. Bonds12

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

(1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 102283885) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID102283885
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)CC[C@@H]1C[C@]2(C[C@H](CC=C(C)C)C(=C)C)C(=O)C(=C(O)c3cccc(O)c3)C(=O)[C@@](CCC(=C)C)(C2=O)C1(C)C
InChIInChI=1S/C38H50O5/c1-23(2)14-16-28(26(7)8)21-37-22-29(17-15-24(3)4)36(9,10)38(35(37)43,19-18-25(5)6)34(42)31(33(37)41)32(40)27-12-11-13-30(39)20-27/h11-14,20,28-29,39-40H,3,5,7,15-19,21-22H2,1-2,4,6,8-10H3/t28-,29+,37+,38-/m0/s1
InChIKeyQJPFBEKUNZRFKX-JJBABQCSSA-N
XLogP9.05
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione (CID 102283885) is (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-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 (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)CC[C@@H]1C[C@]2(C[C@H](CC=C(C)C)C(=C)C)C(=O)C(=C(O)c3cccc(O)c3)C(=O)[C@@](CCC(=C)C)(C2=O)C1(C)C.
What is the InChIKey of (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is QJPFBEKUNZRFKX-JJBABQCSSA-N. The full InChI is InChI=1S/C38H50O5/c1-23(2)14-16-28(26(7)8)21-37-22-29(17-15-24(3)4)36(9,10)38(35(37)43,19-18-25(5)6)34(42)31(33(37)41)32(40)27-12-11-13-30(39)20-27/h11-14,20,28-29,39-40H,3,5,7,15-19,21-22H2,1-2,4,6,8-10H3/t28-,29+,37+,38-/m0/s1.
What are the key properties of (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione?
(1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 586.81 g/mol, XLogP of 9.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-3-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 102283885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).