(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol

C27H52O3Si — CID 139253926

IUPAC(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
SMILESCC(C)[Si](O[C@@H]1[C@@H](C2=CCCCC2)C[C@H](O[C@H](C)C[C@H](C)O)C1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O3Si/c1-18(2)31(19(3)4,20(5)6)30-26-24(23-14-12-11-13-15-23)17-25(27(26,9)10)29-22(8)16-21(7)28/h14,18-22,24-26,28H,11-13,15-17H2,1-10H3/t21-,22+,24+,25-,26+/m0/s1
InChIKeyUCMZRQLISVYTPT-FEHLSCKRSA-N
MW452.80 g/mol
LogP7.64
Rot. Bonds10

About (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol

(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol (PubChem CID 139253926) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
PubChem CID139253926
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Name(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
SMILESCC(C)[Si](O[C@@H]1[C@@H](C2=CCCCC2)C[C@H](O[C@H](C)C[C@H](C)O)C1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O3Si/c1-18(2)31(19(3)4,20(5)6)30-26-24(23-14-12-11-13-15-23)17-25(27(26,9)10)29-22(8)16-21(7)28/h14,18-22,24-26,28H,11-13,15-17H2,1-10H3/t21-,22+,24+,25-,26+/m0/s1
InChIKeyUCMZRQLISVYTPT-FEHLSCKRSA-N
XLogP7.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol with MolForge

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Related Compounds

2-[[(1S,7S,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]oxy]ethyl-trimethylsilane
CID 11133057
(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
CID 101362169
[(1S,3S,4S)-1-methoxy-3-prop-1-en-2-ylspiro[4.5]decan-4-yl]oxy-tri(propan-2-yl)silane
CID 101809475
[(1S,3S,4S)-3-(cyclohexen-1-yl)-1-methoxyspiro[4.5]decan-4-yl]oxy-tri(propan-2-yl)silane
CID 101809478
[(1S,3S)-2,2-diethyl-3-methoxy-5-prop-1-en-2-ylcyclopentyl]oxy-tri(propan-2-yl)silane
CID 139253914
[(1S,3S)-5-(cyclohexen-1-yl)-3-methoxy-2,2-dimethylcyclopentyl]oxy-tri(propan-2-yl)silane
CID 139253915
[(1S,3S)-5-(cyclohexen-1-yl)-2,2-diethyl-3-methoxycyclopentyl]oxy-tri(propan-2-yl)silane
CID 139253916
(2S,4R)-4-[(1S,3S,4S)-2,2-dimethyl-4-prop-1-en-2-yl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253917
(2S,4R)-4-[(1S,3S,4S)-2,2-diethyl-4-prop-1-en-2-yl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253918
(2S,4R)-4-[(1S,3S,4S)-3-prop-1-en-2-yl-4-tri(propan-2-yl)silyloxyspiro[4.5]decan-1-yl]oxypentan-2-ol
CID 139253919
(2S,4R)-4-[(1S,3S,4S)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253920
(2S,4R)-4-[(1S,3S,4S)-4-(cyclohexen-1-yl)-2,2-diethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol
CID 139253921

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol?
The IUPAC name of (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol (CID 139253926) is (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol.
What is the SMILES notation for (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol?
The canonical SMILES for (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol is CC(C)[Si](O[C@@H]1[C@@H](C2=CCCCC2)C[C@H](O[C@H](C)C[C@H](C)O)C1(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol?
The InChIKey is UCMZRQLISVYTPT-FEHLSCKRSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-18(2)31(19(3)4,20(5)6)30-26-24(23-14-12-11-13-15-23)17-25(27(26,9)10)29-22(8)16-21(7)28/h14,18-22,24-26,28H,11-13,15-17H2,1-10H3/t21-,22+,24+,25-,26+/m0/s1.
What are the key properties of (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol?
(2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol has a molecular weight of 452.80 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(1S,3R,4R)-4-(cyclohexen-1-yl)-2,2-dimethyl-3-tri(propan-2-yl)silyloxycyclopentyl]oxypentan-2-ol is sourced from PubChem (CID 139253926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).