benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate

C24H29NO7 — CID 134970665

IUPACbenzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate
SMILESCC1(C)O[C@H]2O[C@H](C(CO)NC(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H29NO7/c1-24(2)31-21-20(28-14-16-9-5-3-6-10-16)19(30-22(21)32-24)18(13-26)25-23(27)29-15-17-11-7-4-8-12-17/h3-12,18-22,26H,13-15H2,1-2H3,(H,25,27)/t18?,19-,20+,21-,22-/m1/s1
InChIKeyIMQNBLGHROBGGS-RFQIGKHKSA-N
MW443.50 g/mol
LogP2.74
Rot. Bonds8

About benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate

benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate (PubChem CID 134970665) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate
PubChem CID134970665
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Namebenzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate
SMILESCC1(C)O[C@H]2O[C@H](C(CO)NC(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H29NO7/c1-24(2)31-21-20(28-14-16-9-5-3-6-10-16)19(30-22(21)32-24)18(13-26)25-23(27)29-15-17-11-7-4-8-12-17/h3-12,18-22,26H,13-15H2,1-2H3,(H,25,27)/t18?,19-,20+,21-,22-/m1/s1
InChIKeyIMQNBLGHROBGGS-RFQIGKHKSA-N
XLogP2.74
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate with MolForge

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Related Compounds

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CID 5288344
benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-(2-oxo-14-phenyl-1-oxa-3-azacyclotetradecan-3-yl)-1-phenylbutan-2-yl]carbamate
CID 496942
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-(2-oxo-15-phenyl-1-oxa-3-azacyclopentadecan-3-yl)-1-phenylbutan-2-yl]carbamate
CID 496944
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-(2-oxo-16-phenyl-1-oxa-3-azacyclohexadecan-3-yl)-1-phenylbutan-2-yl]carbamate
CID 496945
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-(2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl)-1-phenylbutan-2-yl]carbamate
CID 6477643
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-(2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl)-1-phenylbutan-2-yl]carbamate
CID 6477644
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate
CID 23644613
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[hex-5-en-1-yl({[(1-phenylnon-8-en-1-yl)oxy]carbonyl})amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 23644803

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate (CID 134970665) is benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate is CC1(C)O[C@H]2O[C@H](C(CO)NC(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate?
The InChIKey is IMQNBLGHROBGGS-RFQIGKHKSA-N. The full InChI is InChI=1S/C24H29NO7/c1-24(2)31-21-20(28-14-16-9-5-3-6-10-16)19(30-22(21)32-24)18(13-26)25-23(27)29-15-17-11-7-4-8-12-17/h3-12,18-22,26H,13-15H2,1-2H3,(H,25,27)/t18?,19-,20+,21-,22-/m1/s1.
What are the key properties of benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate?
benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 134970665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).