[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol

C21H25NO5 — CID 139238735

IUPAC[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol
SMILESCC1(C)O[C@H]2O[C@H](CNC(O)=C3C=CC=C3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H25NO5/c1-21(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-20(18)27-21)12-22-19(23)15-10-6-7-11-15/h3-11,16-18,20,22-23H,12-13H2,1-2H3/t16-,17+,18-,20-/m1/s1
InChIKeyDFFMYCZTUVFXIC-AJYBTWMASA-N
MW371.43 g/mol
LogP2.93
Rot. Bonds6

About [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol

[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol (PubChem CID 139238735) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol.

Molecular Properties

Compound Name[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol
PubChem CID139238735
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol
SMILESCC1(C)O[C@H]2O[C@H](CNC(O)=C3C=CC=C3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H25NO5/c1-21(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-20(18)27-21)12-22-19(23)15-10-6-7-11-15/h3-11,16-18,20,22-23H,12-13H2,1-2H3/t16-,17+,18-,20-/m1/s1
InChIKeyDFFMYCZTUVFXIC-AJYBTWMASA-N
XLogP2.93
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol with MolForge

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Related Compounds

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3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclopropylamino)propan-1-ol
CID 5275355
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275356
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275357
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
CID 5275358
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275359
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275360
N-[[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine
CID 76330059
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]heptane-1,7-diamine
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N-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine
CID 76333678
benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068

Frequently Asked Questions

What is the IUPAC name of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol?
The IUPAC name of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol (CID 139238735) is [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol.
What is the SMILES notation for [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol?
The canonical SMILES for [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol is CC1(C)O[C@H]2O[C@H](CNC(O)=C3C=CC=C3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol?
The InChIKey is DFFMYCZTUVFXIC-AJYBTWMASA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-20(18)27-21)12-22-19(23)15-10-6-7-11-15/h3-11,16-18,20,22-23H,12-13H2,1-2H3/t16-,17+,18-,20-/m1/s1.
What are the key properties of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol?
[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol has a molecular weight of 371.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanol is sourced from PubChem (CID 139238735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).