9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate

C28H31NO10 — CID 67617458

IUPAC9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate
SMILESCO[C@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(C)=O
InChIInChI=1S/C28H31NO10/c1-14(30)22-25(37-4)39-24(23(33)15(2)31)27(35,16(3)32)28(22,36)29-26(34)38-13-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-25,33,35-36H,13H2,1-4H3,(H,29,34)/t22-,23?,24-,25+,27-,28-/m1/s1
InChIKeyAWEUMOAIAOQPCE-NUXGMYAWSA-N
MW541.55 g/mol
LogP1.06
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate (PubChem CID 67617458) has the molecular formula C28H31NO10 and a molecular weight of 541.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate
PubChem CID67617458
Molecular FormulaC28H31NO10
Molecular Weight541.55 g/mol
Exact Mass541.19
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate
SMILESCO[C@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(C)=O
InChIInChI=1S/C28H31NO10/c1-14(30)22-25(37-4)39-24(23(33)15(2)31)27(35,16(3)32)28(22,36)29-26(34)38-13-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-25,33,35-36H,13H2,1-4H3,(H,29,34)/t22-,23?,24-,25+,27-,28-/m1/s1
InChIKeyAWEUMOAIAOQPCE-NUXGMYAWSA-N
XLogP1.06
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
CID 67640853
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)spiro[2.4]heptane-2-carboxylate
CID 129451733
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
CID 101120722
CID 101120722
9H-fluoren-9-ylmethyl N-(methylamino)carbamate
CID 10516035
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate (CID 67617458) is 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate is CO[C@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(C)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate?
The InChIKey is AWEUMOAIAOQPCE-NUXGMYAWSA-N. The full InChI is InChI=1S/C28H31NO10/c1-14(30)22-25(37-4)39-24(23(33)15(2)31)27(35,16(3)32)28(22,36)29-26(34)38-13-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-25,33,35-36H,13H2,1-4H3,(H,29,34)/t22-,23?,24-,25+,27-,28-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate has a molecular weight of 541.55 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R,3R,4R,5S,6S)-3,5-diacetyl-3,4-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-methoxyoxan-4-yl]carbamate is sourced from PubChem (CID 67617458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).