9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate

C29H36O6 — CID 153487091

IUPAC9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate
SMILESCC(=O)[C@H](CCCC(C)(C)OC1CCCCO1)OC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36O6/c1-20(30)26(15-10-17-29(2,3)35-27-16-8-9-18-32-27)34-28(31)33-19-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-7,11-14,25-27H,8-10,15-19H2,1-3H3/t26-,27?/m0/s1
InChIKeyGRYCTCBFQAHYJQ-QBHOUYDASA-N
MW480.60 g/mol
LogP6.40
Rot. Bonds10

About 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate

9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate (PubChem CID 153487091) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate
PubChem CID153487091
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate
SMILESCC(=O)[C@H](CCCC(C)(C)OC1CCCCO1)OC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36O6/c1-20(30)26(15-10-17-29(2,3)35-27-16-8-9-18-32-27)34-28(31)33-19-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-7,11-14,25-27H,8-10,15-19H2,1-3H3/t26-,27?/m0/s1
InChIKeyGRYCTCBFQAHYJQ-QBHOUYDASA-N
XLogP6.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(9H-fluoren-9-yl)-2-formyloxyacetate
CID 23352056
propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91072462
propan-2-yl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91324830
[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate
CID 54078688
butyl 2-(9H-fluoren-9-yl)-2-formyloxyacetate
CID 54203044
carbonochloridoyl [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] carbonate
CID 54393573
Methyl 2-(oxan-2-yloxy)-3,3-diphenylpropanoate
CID 54441712
[1-(9H-fluoren-9-yl)-2-oxopropyl] formate
CID 56631789
tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate
CID 58951521
9H-fluoren-9-ylmethyl [3-heptoxy-2-(oxan-2-yloxy)propyl] carbonate
CID 59440790
tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate
CID 67214986
Ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
CID 67780169

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate?
The IUPAC name of 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate (CID 153487091) is 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate?
The canonical SMILES for 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate is CC(=O)[C@H](CCCC(C)(C)OC1CCCCO1)OC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate?
The InChIKey is GRYCTCBFQAHYJQ-QBHOUYDASA-N. The full InChI is InChI=1S/C29H36O6/c1-20(30)26(15-10-17-29(2,3)35-27-16-8-9-18-32-27)34-28(31)33-19-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-7,11-14,25-27H,8-10,15-19H2,1-3H3/t26-,27?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate?
9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate has a molecular weight of 480.60 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate is sourced from PubChem (CID 153487091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).