(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine

C16H23NO3 — CID 57053674

IUPAC(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
SMILESCC1(C)O[C@H]2CC[C@H](N)[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C16H23NO3/c1-15(2)19-14-9-8-13(17)16(14,20-15)11-18-10-12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyFLWZCYIQCGJDMX-OFQRWUPVSA-N
MW277.36 g/mol
LogP2.21
Rot. Bonds4

About (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine

(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine (PubChem CID 57053674) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine.

Molecular Properties

Compound Name(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
PubChem CID57053674
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
SMILESCC1(C)O[C@H]2CC[C@H](N)[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C16H23NO3/c1-15(2)19-14-9-8-13(17)16(14,20-15)11-18-10-12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyFLWZCYIQCGJDMX-OFQRWUPVSA-N
XLogP2.21
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(methoxymethyl)-2,2-dimethyl-3a-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 170168221
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
CID 15515435
O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
CID 11406076
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
(2R,3R)-2-cyclohexyl-3-ethyl-2-methyl-3-(phenylmethoxymethyl)oxirane
CID 101364458
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(1S,5S,6S,7S,8R)-3,3-dimethyl-6-phenylmethoxy-2,4,11-trioxatricyclo[5.3.1.01,5]undecan-8-amine
CID 42624749

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine?
The IUPAC name of (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine (CID 57053674) is (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine.
What is the SMILES notation for (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine?
The canonical SMILES for (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine is CC1(C)O[C@H]2CC[C@H](N)[C@@]2(COCc2ccccc2)O1.
What is the InChIKey of (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine?
The InChIKey is FLWZCYIQCGJDMX-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2)19-14-9-8-13(17)16(14,20-15)11-18-10-12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3/t13-,14-,16+/m0/s1.
What are the key properties of (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine?
(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine has a molecular weight of 277.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine is sourced from PubChem (CID 57053674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).