(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]

C34H41NO4 — CID 16681458

IUPAC(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]
SMILESc1ccc(COC[C@@H]2C[C@@H](OCc3ccccc3)[C@@H]3OC4(CCCCC4)O[C@@H]3CN2Cc2ccccc2)cc1
InChIInChI=1S/C34H41NO4/c1-5-13-27(14-6-1)22-35-23-32-33(39-34(38-32)19-11-4-12-20-34)31(37-25-29-17-9-3-10-18-29)21-30(35)26-36-24-28-15-7-2-8-16-28/h1-3,5-10,13-18,30-33H,4,11-12,19-26H2/t30-,31+,32+,33-/m0/s1
InChIKeyMCAJALDXKMWISO-FWGCVNADSA-N
MW527.71 g/mol
LogP6.51
Rot. Bonds9

About (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]

(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane] (PubChem CID 16681458) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]
PubChem CID16681458
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Name(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]
SMILESc1ccc(COC[C@@H]2C[C@@H](OCc3ccccc3)[C@@H]3OC4(CCCCC4)O[C@@H]3CN2Cc2ccccc2)cc1
InChIInChI=1S/C34H41NO4/c1-5-13-27(14-6-1)22-35-23-32-33(39-34(38-32)19-11-4-12-20-34)31(37-25-29-17-9-3-10-18-29)21-30(35)26-36-24-28-15-7-2-8-16-28/h1-3,5-10,13-18,30-33H,4,11-12,19-26H2/t30-,31+,32+,33-/m0/s1
InChIKeyMCAJALDXKMWISO-FWGCVNADSA-N
XLogP6.51
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane] with MolForge

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Related Compounds

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CID 5051546
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
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(3aR,4R,9R,9aR,9bS)-9-(methoxymethoxy)-4-(phenylmethoxymethyl)spiro[3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]
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[4-benzyl-5-(phenylmethoxymethyl)morpholin-2-yl]methanol
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(3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]
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(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
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(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine
CID 102592216
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 167058962

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]?
The IUPAC name of (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane] (CID 16681458) is (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane].
What is the SMILES notation for (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]?
The canonical SMILES for (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane] is c1ccc(COC[C@@H]2C[C@@H](OCc3ccccc3)[C@@H]3OC4(CCCCC4)O[C@@H]3CN2Cc2ccccc2)cc1.
What is the InChIKey of (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]?
The InChIKey is MCAJALDXKMWISO-FWGCVNADSA-N. The full InChI is InChI=1S/C34H41NO4/c1-5-13-27(14-6-1)22-35-23-32-33(39-34(38-32)19-11-4-12-20-34)31(37-25-29-17-9-3-10-18-29)21-30(35)26-36-24-28-15-7-2-8-16-28/h1-3,5-10,13-18,30-33H,4,11-12,19-26H2/t30-,31+,32+,33-/m0/s1.
What are the key properties of (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]?
(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane] has a molecular weight of 527.71 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane] is sourced from PubChem (CID 16681458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).