(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]

C24H35NO5 — CID 102017338

IUPAC(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]
SMILESCOCO[C@@H]1CCCN2[C@H]1[C@@H]1OC3(CCCCC3)O[C@@H]1[C@H]2COCc1ccccc1
InChIInChI=1S/C24H35NO5/c1-26-17-28-20-11-8-14-25-19(16-27-15-18-9-4-2-5-10-18)22-23(21(20)25)30-24(29-22)12-6-3-7-13-24/h2,4-5,9-10,19-23H,3,6-8,11-17H2,1H3/t19-,20-,21-,22-,23+/m1/s1
InChIKeyDAKUKNKDUUVVJK-JLMDMGSGSA-N
MW417.55 g/mol
LogP3.48
Rot. Bonds7

About (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]

(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] (PubChem CID 102017338) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID102017338
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name(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]
SMILESCOCO[C@@H]1CCCN2[C@H]1[C@@H]1OC3(CCCCC3)O[C@@H]1[C@H]2COCc1ccccc1
InChIInChI=1S/C24H35NO5/c1-26-17-28-20-11-8-14-25-19(16-27-15-18-9-4-2-5-10-18)22-23(21(20)25)30-24(29-22)12-6-3-7-13-24/h2,4-5,9-10,19-23H,3,6-8,11-17H2,1H3/t19-,20-,21-,22-,23+/m1/s1
InChIKeyDAKUKNKDUUVVJK-JLMDMGSGSA-N
XLogP3.48
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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] with MolForge

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Related Compounds

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CID 5051546
(1R,2R,3R,8S,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
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CID 16681458
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
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(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
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[(1S,5R,6R,7R,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-dimethyl-phenylsilane
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(1R,2S,5R,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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] (CID 102017338) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is COCO[C@@H]1CCCN2[C@H]1[C@@H]1OC3(CCCCC3)O[C@@H]1[C@H]2COCc1ccccc1.
What is the InChIKey of (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]?
The InChIKey is DAKUKNKDUUVVJK-JLMDMGSGSA-N. The full InChI is InChI=1S/C24H35NO5/c1-26-17-28-20-11-8-14-25-19(16-27-15-18-9-4-2-5-10-18)22-23(21(20)25)30-24(29-22)12-6-3-7-13-24/h2,4-5,9-10,19-23H,3,6-8,11-17H2,1H3/t19-,20-,21-,22-,23+/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 417.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 102017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).