prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C27H48O6Si — CID 173040304

IUPACprop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCCC=CC[C@@H]1[C@H](C(C)(C)O[SiH2]C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C27H48O6Si/c1-7-17-30-23(29)15-11-9-8-10-14-20-21(28)19-22(32-24-16-12-13-18-31-24)25(20)27(5,6)33-34-26(2,3)4/h7-8,10,20-22,24-25,28H,1,9,11-19,34H2,2-6H3/t20-,21-,22+,24?,25-/m0/s1
InChIKeyVZBDZDHOKRLODU-KQCMGBNBSA-N
MW496.76 g/mol
LogP4.84
Rot. Bonds13

About prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 173040304) has the molecular formula C27H48O6Si and a molecular weight of 496.76 g/mol. Its IUPAC name is prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameprop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID173040304
Molecular FormulaC27H48O6Si
Molecular Weight496.76 g/mol
Exact Mass496.32
IUPAC Nameprop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCCC=CC[C@@H]1[C@H](C(C)(C)O[SiH2]C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C27H48O6Si/c1-7-17-30-23(29)15-11-9-8-10-14-20-21(28)19-22(32-24-16-12-13-18-31-24)25(20)27(5,6)33-34-26(2,3)4/h7-8,10,20-22,24-25,28H,1,9,11-19,34H2,2-6H3/t20-,21-,22+,24?,25-/m0/s1
InChIKeyVZBDZDHOKRLODU-KQCMGBNBSA-N
XLogP4.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[5-acetyloxy-2-(2-tert-butylsilyloxypropan-2-yl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 173366025
methyl 7-[2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-5-hydroxyheptanoate
CID 123263619
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 54200942
prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[4-[(1S)-1-hydroxybutyl]phenoxy]methyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 89321185
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate
CID 143895199
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
CID 86757020
CID 86757020
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550222

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 173040304) is prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is C=CCOC(=O)CCCC=CC[C@@H]1[C@H](C(C)(C)O[SiH2]C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is VZBDZDHOKRLODU-KQCMGBNBSA-N. The full InChI is InChI=1S/C27H48O6Si/c1-7-17-30-23(29)15-11-9-8-10-14-20-21(28)19-22(32-24-16-12-13-18-31-24)25(20)27(5,6)33-34-26(2,3)4/h7-8,10,20-22,24-25,28H,1,9,11-19,34H2,2-6H3/t20-,21-,22+,24?,25-/m0/s1.
What are the key properties of prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 496.76 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-[(1R,2S,3R,5S)-2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 173040304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).