(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one

C24H29NO6 — CID 53230425

IUPAC(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
SMILESCC1(C)OC[C@@]2(O)[C@@H](O1)[C@H](OCc1ccccc1)C(=O)N2CCOCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-23(2)30-17-24(27)21(31-23)20(29-16-19-11-7-4-8-12-19)22(26)25(24)13-14-28-15-18-9-5-3-6-10-18/h3-12,20-21,27H,13-17H2,1-2H3/t20-,21-,24+/m0/s1
InChIKeyIUYMMFVOMWDGLA-AWRGLXIESA-N
MW427.50 g/mol
LogP2.47
Rot. Bonds8

About (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one

(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one (PubChem CID 53230425) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one.

Molecular Properties

Compound Name(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
PubChem CID53230425
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
SMILESCC1(C)OC[C@@]2(O)[C@@H](O1)[C@H](OCc1ccccc1)C(=O)N2CCOCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-23(2)30-17-24(27)21(31-23)20(29-16-19-11-7-4-8-12-19)22(26)25(24)13-14-28-15-18-9-5-3-6-10-18/h3-12,20-21,27H,13-17H2,1-2H3/t20-,21-,24+/m0/s1
InChIKeyIUYMMFVOMWDGLA-AWRGLXIESA-N
XLogP2.47
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one with MolForge

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Related Compounds

(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
CID 53230760
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(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 102380012
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
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CID 85248081
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
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
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
The IUPAC name of (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one (CID 53230425) is (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one.
What is the SMILES notation for (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
The canonical SMILES for (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one is CC1(C)OC[C@@]2(O)[C@@H](O1)[C@H](OCc1ccccc1)C(=O)N2CCOCc1ccccc1.
What is the InChIKey of (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
The InChIKey is IUYMMFVOMWDGLA-AWRGLXIESA-N. The full InChI is InChI=1S/C24H29NO6/c1-23(2)30-17-24(27)21(31-23)20(29-16-19-11-7-4-8-12-19)22(26)25(24)13-14-28-15-18-9-5-3-6-10-18/h3-12,20-21,27H,13-17H2,1-2H3/t20-,21-,24+/m0/s1.
What are the key properties of (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one has a molecular weight of 427.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one is sourced from PubChem (CID 53230425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).