[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate

C27H29NO8 — CID 50993611

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(C(O)c2ccccc2)c2cccc(C)c21
InChIInChI=1S/C27H29NO8/c1-15-9-8-12-20-21(24(32)19-10-6-5-7-11-19)13-28(23(15)20)27-26(36-18(4)31)25(35-17(3)30)22(14-33-27)34-16(2)29/h5-13,22,24-27,32H,14H2,1-4H3/t22-,24?,25+,26-,27-/m1/s1
InChIKeyMAWHDNFHYGTGEE-RJXUSAAPSA-N
MW495.53 g/mol
LogP3.36
Rot. Bonds6

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate (PubChem CID 50993611) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate
PubChem CID50993611
Molecular FormulaC27H29NO8
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(C(O)c2ccccc2)c2cccc(C)c21
InChIInChI=1S/C27H29NO8/c1-15-9-8-12-20-21(24(32)19-10-6-5-7-11-19)13-28(23(15)20)27-26(36-18(4)31)25(35-17(3)30)22(14-33-27)34-16(2)29/h5-13,22,24-27,32H,14H2,1-4H3/t22-,24?,25+,26-,27-/m1/s1
InChIKeyMAWHDNFHYGTGEE-RJXUSAAPSA-N
XLogP3.36
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate (CID 50993611) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(C(O)c2ccccc2)c2cccc(C)c21.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate?
The InChIKey is MAWHDNFHYGTGEE-RJXUSAAPSA-N. The full InChI is InChI=1S/C27H29NO8/c1-15-9-8-12-20-21(24(32)19-10-6-5-7-11-19)13-28(23(15)20)27-26(36-18(4)31)25(35-17(3)30)22(14-33-27)34-16(2)29/h5-13,22,24-27,32H,14H2,1-4H3/t22-,24?,25+,26-,27-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate has a molecular weight of 495.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 50993611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).