CID 102100222

C22H35NO7 — CID 102100222

IUPAC—
SMILESCOC(=O)[C@@H]1C2(CCCC2)N(C)C[C@@]12[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H35NO7/c1-19(2)26-11-13(28-19)15-22(16-18(27-15)30-20(3,4)29-16)12-23(5)21(9-7-8-10-21)14(22)17(24)25-6/h13-16,18H,7-12H2,1-6H3/t13-,14+,15+,16-,18+,22-/m0/s1
InChIKeyHDDUIALONRZWOT-ITYIGQPSSA-N
MW425.52 g/mol
LogP2.05
Rot. Bonds2

About CID 102100222

CID 102100222 (PubChem CID 102100222) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol.

Molecular Properties

Compound NameCID 102100222
PubChem CID102100222
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name—
SMILESCOC(=O)[C@@H]1C2(CCCC2)N(C)C[C@@]12[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H35NO7/c1-19(2)26-11-13(28-19)15-22(16-18(27-15)30-20(3,4)29-16)12-23(5)21(9-7-8-10-21)14(22)17(24)25-6/h13-16,18H,7-12H2,1-6H3/t13-,14+,15+,16-,18+,22-/m0/s1
InChIKeyHDDUIALONRZWOT-ITYIGQPSSA-N
XLogP2.05
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 138978003
CID 138978003
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
(3aR,4'R,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-propan-2-ylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one
CID 23244507
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
CID 102418452
2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 134918245
N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide
CID 101168639
methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
CID 10698536
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132

Frequently Asked Questions

What is the IUPAC name of CID 102100222?
The IUPAC name of CID 102100222 (CID 102100222) is not available.
What is the SMILES notation for CID 102100222?
The canonical SMILES for CID 102100222 is COC(=O)[C@@H]1C2(CCCC2)N(C)C[C@@]12[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of CID 102100222?
The InChIKey is HDDUIALONRZWOT-ITYIGQPSSA-N. The full InChI is InChI=1S/C22H35NO7/c1-19(2)26-11-13(28-19)15-22(16-18(27-15)30-20(3,4)29-16)12-23(5)21(9-7-8-10-21)14(22)17(24)25-6/h13-16,18H,7-12H2,1-6H3/t13-,14+,15+,16-,18+,22-/m0/s1.
What are the key properties of CID 102100222?
CID 102100222 has a molecular weight of 425.52 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102100222 is sourced from PubChem (CID 102100222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).