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

C19H27NO4 — CID 68637635

IUPAC1-[(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
SMILESC=CCC(N)[C@H]1COC(OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H27NO4/c1-4-8-15(20)14-12-22-18(17-16(14)23-19(2,3)24-17)21-11-13-9-6-5-7-10-13/h4-7,9-10,14-18H,1,8,11-12,20H2,2-3H3/t14-,15?,16-,17+,18?/m1/s1
InChIKeyLDCXPQBZCKKWGI-ZGOYPJMSSA-N
MW333.43 g/mol
LogP2.60
Rot. Bonds6

About 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

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 (PubChem CID 68637635) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID68637635
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(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
SMILESC=CCC(N)[C@H]1COC(OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H27NO4/c1-4-8-15(20)14-12-22-18(17-16(14)23-19(2,3)24-17)21-11-13-9-6-5-7-10-13/h4-7,9-10,14-18H,1,8,11-12,20H2,2-3H3/t14-,15?,16-,17+,18?/m1/s1
InChIKeyLDCXPQBZCKKWGI-ZGOYPJMSSA-N
XLogP2.60
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(3aS,6S,7R,7aS)-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-dimethyl-prop-2-enylsilane
CID 10547694
(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol
CID 143049599
(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
(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101430561
(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
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
(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
(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
CID 158953309
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(N)[C@H]1COC(OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is LDCXPQBZCKKWGI-ZGOYPJMSSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-8-15(20)14-12-22-18(17-16(14)23-19(2,3)24-17)21-11-13-9-6-5-7-10-13/h4-7,9-10,14-18H,1,8,11-12,20H2,2-3H3/t14-,15?,16-,17+,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 333.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68637635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).