(3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one

C29H44O5 — CID 162955979

IUPAC(3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one
SMILESCOc1cc(C)c(OC)c(CC=C(C)C[C@@]2(O)C[C@@]3(C)CCC[C@@]3(C)C(=O)[C@@H]2CC(C)(C)O)c1
InChIInChI=1S/C29H44O5/c1-19(10-11-21-15-22(33-7)14-20(2)24(21)34-8)16-29(32)18-27(5)12-9-13-28(27,6)25(30)23(29)17-26(3,4)31/h10,14-15,23,31-32H,9,11-13,16-18H2,1-8H3/t23-,27+,28-,29+/m0/s1
InChIKeyPWASEOYBBJYFKS-AVUDXFIYSA-N
MW472.67 g/mol
LogP5.57
Rot. Bonds8

About (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one

(3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one (PubChem CID 162955979) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one
PubChem CID162955979
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one
SMILESCOc1cc(C)c(OC)c(CC=C(C)C[C@@]2(O)C[C@@]3(C)CCC[C@@]3(C)C(=O)[C@@H]2CC(C)(C)O)c1
InChIInChI=1S/C29H44O5/c1-19(10-11-21-15-22(33-7)14-20(2)24(21)34-8)16-29(32)18-27(5)12-9-13-28(27,6)25(30)23(29)17-26(3,4)31/h10,14-15,23,31-32H,9,11-13,16-18H2,1-8H3/t23-,27+,28-,29+/m0/s1
InChIKeyPWASEOYBBJYFKS-AVUDXFIYSA-N
XLogP5.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one?
The IUPAC name of (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one (CID 162955979) is (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one is COc1cc(C)c(OC)c(CC=C(C)C[C@@]2(O)C[C@@]3(C)CCC[C@@]3(C)C(=O)[C@@H]2CC(C)(C)O)c1.
What is the InChIKey of (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one?
The InChIKey is PWASEOYBBJYFKS-AVUDXFIYSA-N. The full InChI is InChI=1S/C29H44O5/c1-19(10-11-21-15-22(33-7)14-20(2)24(21)34-8)16-29(32)18-27(5)12-9-13-28(27,6)25(30)23(29)17-26(3,4)31/h10,14-15,23,31-32H,9,11-13,16-18H2,1-8H3/t23-,27+,28-,29+/m0/s1.
What are the key properties of (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one?
(3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one has a molecular weight of 472.67 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aR)-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-6-hydroxy-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,5,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 162955979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).