[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate

C37H34O8 — CID 98048093

IUPAC[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)COc1ccc(C2(c3ccc(OC[C@H](O)COC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H34O8/c1-3-35(40)44-23-27(38)21-42-29-17-13-25(14-18-29)37(33-11-7-5-9-31(33)32-10-6-8-12-34(32)37)26-15-19-30(20-16-26)43-22-28(39)24-45-36(41)4-2/h3-20,27-28,38-39H,1-2,21-24H2/t27-,28-/m0/s1
InChIKeyVUGKXJFTPZXBTJ-NSOVKSMOSA-N
MW606.67 g/mol
LogP4.99
Rot. Bonds14

About [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate

[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate (PubChem CID 98048093) has the molecular formula C37H34O8 and a molecular weight of 606.67 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
PubChem CID98048093
Molecular FormulaC37H34O8
Molecular Weight606.67 g/mol
Exact Mass606.23
IUPAC Name[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)COc1ccc(C2(c3ccc(OC[C@H](O)COC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H34O8/c1-3-35(40)44-23-27(38)21-42-29-17-13-25(14-18-29)37(33-11-7-5-9-31(33)32-10-6-8-12-34(32)37)26-15-19-30(20-16-26)43-22-28(39)24-45-36(41)4-2/h3-20,27-28,38-39H,1-2,21-24H2/t27-,28-/m0/s1
InChIKeyVUGKXJFTPZXBTJ-NSOVKSMOSA-N
XLogP4.99
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenol;1-phenoxy-3-[4-[9-[4-(phenoxymethoxy)phenyl]fluoren-9-yl]phenoxy]propan-2-ol
CID 157218436
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
1-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 139725546
2-[4-[9-[3,4-bis(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate;[3-[2-[4-[9-[4-[2-[2,3-di(prop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate;[2-hydroxy-3-[2-[4-[9-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 162097512
[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
3-[4-[9-[4-(2-hydroxy-3-methoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propane-1,2-diol
CID 71003810
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
CID 59459893

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate?
The IUPAC name of [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate (CID 98048093) is [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OC[C@@H](O)COc1ccc(C2(c3ccc(OC[C@H](O)COC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate?
The InChIKey is VUGKXJFTPZXBTJ-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H34O8/c1-3-35(40)44-23-27(38)21-42-29-17-13-25(14-18-29)37(33-11-7-5-9-31(33)32-10-6-8-12-34(32)37)26-15-19-30(20-16-26)43-22-28(39)24-45-36(41)4-2/h3-20,27-28,38-39H,1-2,21-24H2/t27-,28-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate?
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate has a molecular weight of 606.67 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 98048093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).