benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate

C18H22O6 — CID 56647675

IUPACbenzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
SMILESCC1(C)OC[C@H](C(O)CC#CCOC(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H22O6/c1-18(2)23-13-16(24-18)15(19)10-6-7-11-21-17(20)22-12-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,10-13H2,1-2H3/t15?,16-/m1/s1
InChIKeySDSPBVWKLJPEHS-OEMAIJDKSA-N
MW334.37 g/mol
LogP2.25
Rot. Bonds5

About benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate

benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate (PubChem CID 56647675) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate.

Molecular Properties

Compound Namebenzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
PubChem CID56647675
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namebenzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
SMILESCC1(C)OC[C@H](C(O)CC#CCOC(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H22O6/c1-18(2)23-13-16(24-18)15(19)10-6-7-11-21-17(20)22-12-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,10-13H2,1-2H3/t15?,16-/m1/s1
InChIKeySDSPBVWKLJPEHS-OEMAIJDKSA-N
XLogP2.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099

Frequently Asked Questions

What is the IUPAC name of benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate?
The IUPAC name of benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate (CID 56647675) is benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate.
What is the SMILES notation for benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate?
The canonical SMILES for benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate is CC1(C)OC[C@H](C(O)CC#CCOC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate?
The InChIKey is SDSPBVWKLJPEHS-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H22O6/c1-18(2)23-13-16(24-18)15(19)10-6-7-11-21-17(20)22-12-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,10-13H2,1-2H3/t15?,16-/m1/s1.
What are the key properties of benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate?
benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate has a molecular weight of 334.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate is sourced from PubChem (CID 56647675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).