(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol

C20H29NO4 — CID 59100061

IUPAC(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
SMILESCC1(C)OC2CN3CC[C@@H](CCOCc4ccccc4)[C@@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C20H29NO4/c1-20(2)24-16-12-21-10-8-15(18(22)17(21)19(16)25-20)9-11-23-13-14-6-4-3-5-7-14/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16?,17+,18+,19+/m0/s1
InChIKeyRNWUVSVIIAGDCH-CEVUYEKVSA-N
MW347.46 g/mol
LogP2.18
Rot. Bonds5

About (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol

(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol (PubChem CID 59100061) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol.

Molecular Properties

Compound Name(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
PubChem CID59100061
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
SMILESCC1(C)OC2CN3CC[C@@H](CCOCc4ccccc4)[C@@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C20H29NO4/c1-20(2)24-16-12-21-10-8-15(18(22)17(21)19(16)25-20)9-11-23-13-14-6-4-3-5-7-14/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16?,17+,18+,19+/m0/s1
InChIKeyRNWUVSVIIAGDCH-CEVUYEKVSA-N
XLogP2.18
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol with MolForge

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Related Compounds

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CID 5470307
beta-6-(2-Benzyloxyethyl)-Swainsonine
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CID 391522
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CID 11483570
Dayxjgjzffjxdw-vqjwofkysa-
CID 14887494
1-(4-Fluorophenyl)-3-methylspiro[1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-7,2'-1,3-dioxolane]
CID 129013092
1-(2,4-Difluorophenyl)-3-methylspiro[1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-7,2'-1,3-dioxolane]
CID 129013542
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CID 587886
benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 11174657
(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 11812703
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
(3R,4R,4aS)-4-methyl-3-[(E,3R)-3-methyl-6-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-5-en-1-ynyl]-4-phenylmethoxy-1,3,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazine
CID 15119747

Frequently Asked Questions

What is the IUPAC name of (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
The IUPAC name of (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol (CID 59100061) is (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol.
What is the SMILES notation for (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
The canonical SMILES for (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol is CC1(C)OC2CN3CC[C@@H](CCOCc4ccccc4)[C@@H](O)[C@@H]3[C@@H]2O1.
What is the InChIKey of (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
The InChIKey is RNWUVSVIIAGDCH-CEVUYEKVSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2)24-16-12-21-10-8-15(18(22)17(21)19(16)25-20)9-11-23-13-14-6-4-3-5-7-14/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16?,17+,18+,19+/m0/s1.
What are the key properties of (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol has a molecular weight of 347.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol is sourced from PubChem (CID 59100061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).