[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol

C21H40O4Si — CID 138963627

IUPAC[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
SMILESC=CC[C@@H]1O[C@@H](CO)C[C@@H]1O[C@H](CC=C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-9-12-18(17(11-3)25-26(7,8)21(4,5)6)24-20-14-16(15-22)23-19(20)13-10-2/h9-10,16-20,22H,1-2,11-15H2,3-8H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyBPAMFAMVWKXVGB-UEDWAMCQSA-N
MW384.63 g/mol
LogP4.84
Rot. Bonds11

About [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol

[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol (PubChem CID 138963627) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
PubChem CID138963627
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
SMILESC=CC[C@@H]1O[C@@H](CO)C[C@@H]1O[C@H](CC=C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-9-12-18(17(11-3)25-26(7,8)21(4,5)6)24-20-14-16(15-22)23-19(20)13-10-2/h9-10,16-20,22H,1-2,11-15H2,3-8H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyBPAMFAMVWKXVGB-UEDWAMCQSA-N
XLogP4.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
CID 11179481
(1R)-1-[(2R,5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-yl]prop-2-en-1-ol
CID 11846081
(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 101471318
(6aR,8S)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 134830804
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841998
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138968266
(2S,3R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-6-prop-2-enyloxan-3-ol
CID 162416828
(2S,3R,5S)-2-prop-2-enyl-5-[3-tri(propan-2-yl)silyloxypropyl]oxolan-3-ol
CID 178184676
[(2R,4R,5R)-4-prop-1-en-2-yl-5-[2-tri(propan-2-yl)silyloxyethyl]oxolan-2-yl]methanol
CID 10665039
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol?
The IUPAC name of [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol (CID 138963627) is [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol is C=CC[C@@H]1O[C@@H](CO)C[C@@H]1O[C@H](CC=C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol?
The InChIKey is BPAMFAMVWKXVGB-UEDWAMCQSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-9-12-18(17(11-3)25-26(7,8)21(4,5)6)24-20-14-16(15-22)23-19(20)13-10-2/h9-10,16-20,22H,1-2,11-15H2,3-8H3/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol?
[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol has a molecular weight of 384.63 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol is sourced from PubChem (CID 138963627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).