2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid

C30H34FN9O8 — CID 175781430

IUPAC2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid
SMILESCC(=O)O[C@H]1[C@@H](CC(=O)O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](F)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H34FN9O8/c1-17(41)46-26-20(12-24(42)43)21(36-39-33)13-22(37-40-34)27(26)48-30-29(45-16-19-10-6-3-7-11-19)25(31)28(23(47-30)14-35-38-32)44-15-18-8-4-2-5-9-18/h2-11,20-23,25-30H,12-16H2,1H3,(H,42,43)/t20-,21+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyDKVCOOVUHPWTMG-YFDSLFRNSA-N
MW667.66 g/mol
LogP5.70
Rot. Bonds15

About 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid

2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid (PubChem CID 175781430) has the molecular formula C30H34FN9O8 and a molecular weight of 667.66 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid
PubChem CID175781430
Molecular FormulaC30H34FN9O8
Molecular Weight667.66 g/mol
Exact Mass667.25
IUPAC Name2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid
SMILESCC(=O)O[C@H]1[C@@H](CC(=O)O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](F)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H34FN9O8/c1-17(41)46-26-20(12-24(42)43)21(36-39-33)13-22(37-40-34)27(26)48-30-29(45-16-19-10-6-3-7-11-19)25(31)28(23(47-30)14-35-38-32)44-15-18-8-4-2-5-9-18/h2-11,20-23,25-30H,12-16H2,1H3,(H,42,43)/t20-,21+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyDKVCOOVUHPWTMG-YFDSLFRNSA-N
XLogP5.70
TPSA246.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid (CID 175781430) is 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid is CC(=O)O[C@H]1[C@@H](CC(=O)O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](F)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid?
The InChIKey is DKVCOOVUHPWTMG-YFDSLFRNSA-N. The full InChI is InChI=1S/C30H34FN9O8/c1-17(41)46-26-20(12-24(42)43)21(36-39-33)13-22(37-40-34)27(26)48-30-29(45-16-19-10-6-3-7-11-19)25(31)28(23(47-30)14-35-38-32)44-15-18-8-4-2-5-9-18/h2-11,20-23,25-30H,12-16H2,1H3,(H,42,43)/t20-,21+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid?
2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid has a molecular weight of 667.66 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 175781430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).