(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine

C18H25NO3 — CID 10402736

IUPAC(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine
SMILESCC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCCN3C[C@H]2O1
InChIInChI=1S/C18H25NO3/c1-18(2)21-15-11-19-10-6-9-14(16(19)17(15)22-18)20-12-13-7-4-3-5-8-13/h3-5,7-8,14-17H,6,9-12H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyHCJFXNSKTMCSCN-QBPKDAKJSA-N
MW303.40 g/mol
LogP2.57
Rot. Bonds3

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

(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine (PubChem CID 10402736) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine.

Molecular Properties

Compound Name(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine
PubChem CID10402736
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine
SMILESCC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCCN3C[C@H]2O1
InChIInChI=1S/C18H25NO3/c1-18(2)21-15-11-19-10-6-9-14(16(19)17(15)22-18)20-12-13-7-4-3-5-8-13/h3-5,7-8,14-17H,6,9-12H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyHCJFXNSKTMCSCN-QBPKDAKJSA-N
XLogP2.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
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(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-ethylpiperidine
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CID 44276237
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
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CID 11101549
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CID 11339728
(1'R,8'aS)-1'-phenylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine]-3'-one
CID 359587
Dayxjgjzffjxdw-vqjwofkysa-
CID 14887494
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877

Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine?
The IUPAC name of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine (CID 10402736) is (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine.
What is the SMILES notation for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine?
The canonical SMILES for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine is CC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCCN3C[C@H]2O1.
What is the InChIKey of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine?
The InChIKey is HCJFXNSKTMCSCN-QBPKDAKJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2)21-15-11-19-10-6-9-14(16(19)17(15)22-18)20-12-13-7-4-3-5-8-13/h3-5,7-8,14-17H,6,9-12H2,1-2H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine?
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine has a molecular weight of 303.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine is sourced from PubChem (CID 10402736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).