(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one

C24H40O5 — CID 59043431

IUPAC(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESC[C@H](C[C@@H](CO)C[C@@]1(C)O[C@H](C(C)(C)C)OC1=O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C24H40O5/c1-15(17-9-10-18-19(26)8-7-11-23(17,18)5)12-16(14-25)13-24(6)20(27)28-21(29-24)22(2,3)4/h15-18,21,25H,7-14H2,1-6H3/t15-,16-,17-,18?,21-,23-,24-/m1/s1
InChIKeyCSQGPRKTQDRXJM-YSFDPPOCSA-N
MW408.58 g/mol
LogP4.50
Rot. Bonds6

About (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one

(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one (PubChem CID 59043431) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
PubChem CID59043431
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESC[C@H](C[C@@H](CO)C[C@@]1(C)O[C@H](C(C)(C)C)OC1=O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C24H40O5/c1-15(17-9-10-18-19(26)8-7-11-23(17,18)5)12-16(14-25)13-24(6)20(27)28-21(29-24)22(2,3)4/h15-18,21,25H,7-14H2,1-6H3/t15-,16-,17-,18?,21-,23-,24-/m1/s1
InChIKeyCSQGPRKTQDRXJM-YSFDPPOCSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one;actinium
CID 59043430
[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate
CID 20576858
(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 70184261
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(3S,5S)-5-[(2R)-2-[(1R,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70187085
(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174060822

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one (CID 59043431) is (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one is C[C@H](C[C@@H](CO)C[C@@]1(C)O[C@H](C(C)(C)C)OC1=O)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The InChIKey is CSQGPRKTQDRXJM-YSFDPPOCSA-N. The full InChI is InChI=1S/C24H40O5/c1-15(17-9-10-18-19(26)8-7-11-23(17,18)5)12-16(14-25)13-24(6)20(27)28-21(29-24)22(2,3)4/h15-18,21,25H,7-14H2,1-6H3/t15-,16-,17-,18?,21-,23-,24-/m1/s1.
What are the key properties of (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one has a molecular weight of 408.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 59043431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).