(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one

C24H42O3Si — CID 70221015

IUPAC(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O[Si](C)(C)C(C)(C)C)CCC[C@@]32C)OC1=O
InChIInChI=1S/C24H42O3Si/c1-16(14-18-15-17(2)22(25)26-18)19-11-12-20-21(10-9-13-24(19,20)6)27-28(7,8)23(3,4)5/h16,18-21H,2,9-15H2,1,3-8H3/t16-,18+,19-,20?,21?,24-/m1/s1
InChIKeyFBINFIPFLWBUJK-ISSXCFEJSA-N
MW406.68 g/mol
LogP6.49
Rot. Bonds5

About (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one

(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one (PubChem CID 70221015) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
PubChem CID70221015
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O[Si](C)(C)C(C)(C)C)CCC[C@@]32C)OC1=O
InChIInChI=1S/C24H42O3Si/c1-16(14-18-15-17(2)22(25)26-18)19-11-12-20-21(10-9-13-24(19,20)6)27-28(7,8)23(3,4)5/h16,18-21H,2,9-15H2,1,3-8H3/t16-,18+,19-,20?,21?,24-/m1/s1
InChIKeyFBINFIPFLWBUJK-ISSXCFEJSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one (CID 70221015) is (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one is C=C1C[C@H](C[C@@H](C)[C@H]2CCC3C(O[Si](C)(C)C(C)(C)C)CCC[C@@]32C)OC1=O.
What is the InChIKey of (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
The InChIKey is FBINFIPFLWBUJK-ISSXCFEJSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-16(14-18-15-17(2)22(25)26-18)19-11-12-20-21(10-9-13-24(19,20)6)27-28(7,8)23(3,4)5/h16,18-21H,2,9-15H2,1,3-8H3/t16-,18+,19-,20?,21?,24-/m1/s1.
What are the key properties of (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one?
(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one has a molecular weight of 406.68 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 70221015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).