[(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate

C27H28O9 — CID 3011492

IUPAC[(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate
SMILESC=C(C)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](OC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H28O9/c1-14(2)31-24-23(32-15(3)28)25(33-16(4)29)27(36-26(24)34-17(5)30)35-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,22-27H,1H2,2-5H3/t23-,24-,25+,26-,27+/m0/s1
InChIKeyHMHSXHXQUGNHAS-UIPNDDLNSA-N
MW496.51 g/mol
LogP3.80
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate (PubChem CID 3011492) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate
PubChem CID3011492
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Name[(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate
SMILESC=C(C)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](OC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H28O9/c1-14(2)31-24-23(32-15(3)28)25(33-16(4)29)27(36-26(24)34-17(5)30)35-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,22-27H,1H2,2-5H3/t23-,24-,25+,26-,27+/m0/s1
InChIKeyHMHSXHXQUGNHAS-UIPNDDLNSA-N
XLogP3.80
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
[(3R,4R,5S,6S)-4,5-diacetoxy-6-(9H-fluoren-9-yloxy)tetrahydropyran-3-yl] acetate
CID 3011491
(2S,3S,4R,5R)-2-(9H-fluoren-9-yloxy)tetrahydropyran-3,4,5-triol
CID 3011493
[(3S,4S,5R,6R)-4,5-diacetoxy-6-(9H-fluoren-9-yloxy)tetrahydropyran-3-yl] acetate
CID 6479857
(2R,3R,4S,5S)-2-(9H-fluoren-9-yloxy)tetrahydropyran-3,4,5-triol
CID 6479858
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 2729835
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 10984140
[(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 71122635
Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester
CID 219725
[(2R,3R,4S,5S)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate
CID 139728360
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate
CID 139728363
Benzyl 2,3,4-tri-O-acetylpentopyranoside
CID 220203

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate (CID 3011492) is [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate is C=C(C)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](OC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate?
The InChIKey is HMHSXHXQUGNHAS-UIPNDDLNSA-N. The full InChI is InChI=1S/C27H28O9/c1-14(2)31-24-23(32-15(3)28)25(33-16(4)29)27(36-26(24)34-17(5)30)35-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,22-27H,1H2,2-5H3/t23-,24-,25+,26-,27+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate?
[(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate has a molecular weight of 496.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2,5-diacetyloxy-6-(9H-fluoren-9-yloxy)-3-prop-1-en-2-yloxyoxan-4-yl] acetate is sourced from PubChem (CID 3011492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).