(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol

C41H51NO9 — CID 10259185

IUPAC(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol
SMILESCC1(C)OC[C@H]2C[C@H](N[C@H]3[C@H](O)[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C41H51NO9/c1-40(2)47-23-28-20-30(35-38(33(28)49-40)51-41(3,4)50-35)42-31-32(43)29-24-46-39(27-18-12-7-13-19-27)48-34(29)37(45-22-26-16-10-6-11-17-26)36(31)44-21-25-14-8-5-9-15-25/h5-19,28-39,42-43H,20-24H2,1-4H3/t28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39?/m1/s1
InChIKeyCTBUXRJTXGUVMJ-CAKZSNKXSA-N
MW701.86 g/mol
LogP5.28
Rot. Bonds9

About (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol

(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol (PubChem CID 10259185) has the molecular formula C41H51NO9 and a molecular weight of 701.86 g/mol. Its IUPAC name is (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol.

Molecular Properties

Compound Name(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol
PubChem CID10259185
Molecular FormulaC41H51NO9
Molecular Weight701.86 g/mol
Exact Mass701.36
IUPAC Name(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol
SMILESCC1(C)OC[C@H]2C[C@H](N[C@H]3[C@H](O)[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C41H51NO9/c1-40(2)47-23-28-20-30(35-38(33(28)49-40)51-41(3,4)50-35)42-31-32(43)29-24-46-39(27-18-12-7-13-19-27)48-34(29)37(45-22-26-16-10-6-11-17-26)36(31)44-21-25-14-8-5-9-15-25/h5-19,28-39,42-43H,20-24H2,1-4H3/t28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39?/m1/s1
InChIKeyCTBUXRJTXGUVMJ-CAKZSNKXSA-N
XLogP5.28
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol with MolForge

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Related Compounds

(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(2R,4aR,6S,7S,8R,8aR)-6-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11027658
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(4R,5S)-4-[[(3aR,4R,5R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-2-phenyl-1,3-dioxan-5-ol
CID 58747750
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
(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,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745
(2R,4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11802358
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol?
The IUPAC name of (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol (CID 10259185) is (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol.
What is the SMILES notation for (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol?
The canonical SMILES for (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol is CC1(C)OC[C@H]2C[C@H](N[C@H]3[C@H](O)[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol?
The InChIKey is CTBUXRJTXGUVMJ-CAKZSNKXSA-N. The full InChI is InChI=1S/C41H51NO9/c1-40(2)47-23-28-20-30(35-38(33(28)49-40)51-41(3,4)50-35)42-31-32(43)29-24-46-39(27-18-12-7-13-19-27)48-34(29)37(45-22-26-16-10-6-11-17-26)36(31)44-21-25-14-8-5-9-15-25/h5-19,28-39,42-43H,20-24H2,1-4H3/t28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39?/m1/s1.
What are the key properties of (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol?
(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol has a molecular weight of 701.86 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol is sourced from PubChem (CID 10259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).