(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione

C26H40O3 — CID 134953741

IUPAC(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)CC(=O)C[C@@]21O
InChIInChI=1S/C26H40O3/c1-18(2)9-8-13-24(7)21(11-10-19(3)4)16-25(14-12-20(5)6)23(28)15-22(27)17-26(24,25)29/h9-10,12,21,29H,8,11,13-17H2,1-7H3/t21-,24+,25+,26-/m0/s1
InChIKeyDCKHQZXVAXOIHB-WSZJRCBQSA-N
MW400.60 g/mol
LogP6.12
Rot. Bonds7

About (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione

(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione (PubChem CID 134953741) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione.

Molecular Properties

Compound Name(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione
PubChem CID134953741
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)CC(=O)C[C@@]21O
InChIInChI=1S/C26H40O3/c1-18(2)9-8-13-24(7)21(11-10-19(3)4)16-25(14-12-20(5)6)23(28)15-22(27)17-26(24,25)29/h9-10,12,21,29H,8,11,13-17H2,1-7H3/t21-,24+,25+,26-/m0/s1
InChIKeyDCKHQZXVAXOIHB-WSZJRCBQSA-N
XLogP6.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione?
The IUPAC name of (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione (CID 134953741) is (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione.
What is the SMILES notation for (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione?
The canonical SMILES for (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)CC(=O)C[C@@]21O.
What is the InChIKey of (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione?
The InChIKey is DCKHQZXVAXOIHB-WSZJRCBQSA-N. The full InChI is InChI=1S/C26H40O3/c1-18(2)9-8-13-24(7)21(11-10-19(3)4)16-25(14-12-20(5)6)23(28)15-22(27)17-26(24,25)29/h9-10,12,21,29H,8,11,13-17H2,1-7H3/t21-,24+,25+,26-/m0/s1.
What are the key properties of (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione?
(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione has a molecular weight of 400.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione is sourced from PubChem (CID 134953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).