(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol

C24H29NO5 — CID 139039001

IUPAC(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O)[C@@H]1C[C@H]([C@H]2OCc2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C24H29NO5/c1-24(2)28-22-20(26)19-13-18(25(30-19)14-16-9-5-3-6-10-16)21(23(22)29-24)27-15-17-11-7-4-8-12-17/h3-12,18-23,26H,13-15H2,1-2H3/t18-,19+,20-,21-,22+,23+/m1/s1
InChIKeyKDNVGNPBKUTQOS-AJIIZAQNSA-N
MW411.50 g/mol
LogP3.04
Rot. Bonds5

About (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol

(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol (PubChem CID 139039001) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol.

Molecular Properties

Compound Name(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
PubChem CID139039001
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O)[C@@H]1C[C@H]([C@H]2OCc2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C24H29NO5/c1-24(2)28-22-20(26)19-13-18(25(30-19)14-16-9-5-3-6-10-16)21(23(22)29-24)27-15-17-11-7-4-8-12-17/h3-12,18-23,26H,13-15H2,1-2H3/t18-,19+,20-,21-,22+,23+/m1/s1
InChIKeyKDNVGNPBKUTQOS-AJIIZAQNSA-N
XLogP3.04
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol with MolForge

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 12156056
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
CID 15384306
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(3R,4R,5R)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 46180494
(2S,4R,6S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454936
(5S,6'R)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845332
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
(3S,4R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 135013774
(3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 135013872
(3R,4S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 135013873
[4,5-Bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018377
[(2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018421

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol?
The IUPAC name of (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol (CID 139039001) is (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol.
What is the SMILES notation for (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol?
The canonical SMILES for (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol is CC1(C)O[C@@H]2[C@@H](O1)[C@H](O)[C@@H]1C[C@H]([C@H]2OCc2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol?
The InChIKey is KDNVGNPBKUTQOS-AJIIZAQNSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2)28-22-20(26)19-13-18(25(30-19)14-16-9-5-3-6-10-16)21(23(22)29-24)27-15-17-11-7-4-8-12-17/h3-12,18-23,26H,13-15H2,1-2H3/t18-,19+,20-,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol?
(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol has a molecular weight of 411.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol is sourced from PubChem (CID 139039001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).