9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate

C25H27NO2S — CID 154982059

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate
SMILESC=C/C=C(\C=C/C)SC[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H27NO2S/c1-4-10-19(11-5-2)29-17-18(3)26-25(27)28-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h4-15,18,24H,1,16-17H2,2-3H3,(H,26,27)/b11-5-,19-10+/t18-/m1/s1
InChIKeyIEBLQXDWEJXHMW-KWBDIRMHSA-N
MW405.56 g/mol
LogP6.29
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate (PubChem CID 154982059) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate
PubChem CID154982059
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate
SMILESC=C/C=C(\C=C/C)SC[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H27NO2S/c1-4-10-19(11-5-2)29-17-18(3)26-25(27)28-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h4-15,18,24H,1,16-17H2,2-3H3,(H,26,27)/b11-5-,19-10+/t18-/m1/s1
InChIKeyIEBLQXDWEJXHMW-KWBDIRMHSA-N
XLogP6.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate (CID 154982059) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate is C=C/C=C(\C=C/C)SC[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate?
The InChIKey is IEBLQXDWEJXHMW-KWBDIRMHSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-4-10-19(11-5-2)29-17-18(3)26-25(27)28-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h4-15,18,24H,1,16-17H2,2-3H3,(H,26,27)/b11-5-,19-10+/t18-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate has a molecular weight of 405.56 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 154982059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).