(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]

C18H25NO6S — CID 101387732

IUPAC(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]
SMILESCC1(C)O[C@H]2[C@@H](OCc3ccccc3)C3(CNC3S(C)(=O)=O)OC[C@H]2O1
InChIInChI=1S/C18H25NO6S/c1-17(2)24-13-10-23-18(11-19-16(18)26(3,20)21)15(14(13)25-17)22-9-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14-,15-,16?,18?/m1/s1
InChIKeyQTWPONWMPVBFPH-WLJMEOEHSA-N
MW383.47 g/mol
LogP0.83
Rot. Bonds4

About (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]

(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine] (PubChem CID 101387732) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine].

Molecular Properties

Compound Name(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]
PubChem CID101387732
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]
SMILESCC1(C)O[C@H]2[C@@H](OCc3ccccc3)C3(CNC3S(C)(=O)=O)OC[C@H]2O1
InChIInChI=1S/C18H25NO6S/c1-17(2)24-13-10-23-18(11-19-16(18)26(3,20)21)15(14(13)25-17)22-9-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14-,15-,16?,18?/m1/s1
InChIKeyQTWPONWMPVBFPH-WLJMEOEHSA-N
XLogP0.83
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine] with MolForge

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Related Compounds

(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one
CID 101386371
[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 102462898
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
CID 59585333
(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine
CID 135012433
N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 54169412
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]?
The IUPAC name of (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine] (CID 101387732) is (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine].
What is the SMILES notation for (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]?
The canonical SMILES for (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine] is CC1(C)O[C@H]2[C@@H](OCc3ccccc3)C3(CNC3S(C)(=O)=O)OC[C@H]2O1.
What is the InChIKey of (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]?
The InChIKey is QTWPONWMPVBFPH-WLJMEOEHSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-17(2)24-13-10-23-18(11-19-16(18)26(3,20)21)15(14(13)25-17)22-9-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14-,15-,16?,18?/m1/s1.
What are the key properties of (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]?
(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine] has a molecular weight of 383.47 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine] is sourced from PubChem (CID 101387732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).