1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine

C25H41NO4 — CID 68637171

IUPAC1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine
SMILESCCCCCCCCCC(N)[C@H]1CO[C@@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H41NO4/c1-4-5-6-7-8-9-13-16-21(26)20-18-28-24(23-22(20)29-25(2,3)30-23)27-17-19-14-11-10-12-15-19/h10-12,14-15,20-24H,4-9,13,16-18,26H2,1-3H3/t20-,21?,22-,23+,24-/m1/s1
InChIKeyVOQRAJAFGQOAPL-DTLGGHNDSA-N
MW419.61 g/mol
LogP5.16
Rot. Bonds12

About 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine

1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine (PubChem CID 68637171) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine.

Molecular Properties

Compound Name1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine
PubChem CID68637171
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine
SMILESCCCCCCCCCC(N)[C@H]1CO[C@@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H41NO4/c1-4-5-6-7-8-9-13-16-21(26)20-18-28-24(23-22(20)29-25(2,3)30-23)27-17-19-14-11-10-12-15-19/h10-12,14-15,20-24H,4-9,13,16-18,26H2,1-3H3/t20-,21?,22-,23+,24-/m1/s1
InChIKeyVOQRAJAFGQOAPL-DTLGGHNDSA-N
XLogP5.16
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine with MolForge

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Related Compounds

1-[(3aS,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]but-3-en-1-amine
CID 68637635
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(2R,3R,4aR,5S,8S,8aS)-2,3-dimethyl-2,3,5-tris(phenylmethoxy)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 11641941
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11179371
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine?
The IUPAC name of 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine (CID 68637171) is 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine.
What is the SMILES notation for 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine?
The canonical SMILES for 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine is CCCCCCCCCC(N)[C@H]1CO[C@@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine?
The InChIKey is VOQRAJAFGQOAPL-DTLGGHNDSA-N. The full InChI is InChI=1S/C25H41NO4/c1-4-5-6-7-8-9-13-16-21(26)20-18-28-24(23-22(20)29-25(2,3)30-23)27-17-19-14-11-10-12-15-19/h10-12,14-15,20-24H,4-9,13,16-18,26H2,1-3H3/t20-,21?,22-,23+,24-/m1/s1.
What are the key properties of 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine?
1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine has a molecular weight of 419.61 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]decan-1-amine is sourced from PubChem (CID 68637171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).