(2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol

C29H33NO5 — CID 11005274

IUPAC(2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol
SMILESCOCOC[C@H]1OC(C)(C)O[C@@H]1[C@H](CO)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H33NO5/c1-28(2)34-26(18-33-19-32-3)27(35-28)25(17-31)30-29(20-11-5-4-6-12-20)23-15-9-7-13-21(23)22-14-8-10-16-24(22)29/h4-16,25-27,30-31H,17-19H2,1-3H3/t25-,26+,27+/m0/s1
InChIKeyBESSWOHDUGVGBD-OYUWMTPXSA-N
MW475.59 g/mol
LogP4.05
Rot. Bonds9

About (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol

(2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol (PubChem CID 11005274) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol
PubChem CID11005274
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol
SMILESCOCOC[C@H]1OC(C)(C)O[C@@H]1[C@H](CO)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H33NO5/c1-28(2)34-26(18-33-19-32-3)27(35-28)25(17-31)30-29(20-11-5-4-6-12-20)23-15-9-7-13-21(23)22-14-8-10-16-24(22)29/h4-16,25-27,30-31H,17-19H2,1-3H3/t25-,26+,27+/m0/s1
InChIKeyBESSWOHDUGVGBD-OYUWMTPXSA-N
XLogP4.05
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol?
The IUPAC name of (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol (CID 11005274) is (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol.
What is the SMILES notation for (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol?
The canonical SMILES for (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol is COCOC[C@H]1OC(C)(C)O[C@@H]1[C@H](CO)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol?
The InChIKey is BESSWOHDUGVGBD-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H33NO5/c1-28(2)34-26(18-33-19-32-3)27(35-28)25(17-31)30-29(20-11-5-4-6-12-20)23-15-9-7-13-21(23)22-14-8-10-16-24(22)29/h4-16,25-27,30-31H,17-19H2,1-3H3/t25-,26+,27+/m0/s1.
What are the key properties of (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol?
(2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol has a molecular weight of 475.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(9-phenylfluoren-9-yl)amino]ethanol is sourced from PubChem (CID 11005274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).