(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C29H31NO8 — CID 14411549

IUPAC(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COCc1ccccc1)O[C@@H](Oc1ccc([N+](=O)[O-])cc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H31NO8/c1-29(2)37-25-24(19-33-17-20-9-5-3-6-10-20)36-28(35-23-15-13-22(14-16-23)30(31)32)27(26(25)38-29)34-18-21-11-7-4-8-12-21/h3-16,24-28H,17-19H2,1-2H3/t24-,25+,26+,27-,28-/m1/s1
InChIKeyNOKAFVSCWKHBED-QBROEMLDSA-N
MW521.57 g/mol
LogP5.02
Rot. Bonds10

About (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 14411549) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID14411549
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COCc1ccccc1)O[C@@H](Oc1ccc([N+](=O)[O-])cc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H31NO8/c1-29(2)37-25-24(19-33-17-20-9-5-3-6-10-20)36-28(35-23-15-13-22(14-16-23)30(31)32)27(26(25)38-29)34-18-21-11-7-4-8-12-21/h3-16,24-28H,17-19H2,1-2H3/t24-,25+,26+,27-,28-/m1/s1
InChIKeyNOKAFVSCWKHBED-QBROEMLDSA-N
XLogP5.02
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 126970029
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
(3aS,4R,6S,7R,7aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11766072
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11093967
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 100977160
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
2-[[(3aS,4R,6R,7R,7aS)-7-[(4-methoxyphenyl)methoxy]-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]ethyl-trimethylsilane
CID 25223673
(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 20676521

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 14411549) is (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COCc1ccccc1)O[C@@H](Oc1ccc([N+](=O)[O-])cc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is NOKAFVSCWKHBED-QBROEMLDSA-N. The full InChI is InChI=1S/C29H31NO8/c1-29(2)37-25-24(19-33-17-20-9-5-3-6-10-20)36-28(35-23-15-13-22(14-16-23)30(31)32)27(26(25)38-29)34-18-21-11-7-4-8-12-21/h3-16,24-28H,17-19H2,1-2H3/t24-,25+,26+,27-,28-/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 521.57 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 14411549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).