1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate

C30H33NO8 — CID 163194409

IUPAC1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate
SMILESCOC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2C13)OCO4
InChIInChI=1S/C30H33NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,26-27,34H,6,9-12,15,17-18H2,1-2H3/t26?,27?,29-,30-/m1/s1
InChIKeyRPOSUQSMDAYSCJ-VLVMVUJHSA-N
MW535.59 g/mol
LogP2.88
Rot. Bonds7

About 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate

1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate (PubChem CID 163194409) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate
PubChem CID163194409
Molecular FormulaC30H33NO8
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate
SMILESCOC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2C13)OCO4
InChIInChI=1S/C30H33NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,26-27,34H,6,9-12,15,17-18H2,1-2H3/t26?,27?,29-,30-/m1/s1
InChIKeyRPOSUQSMDAYSCJ-VLVMVUJHSA-N
XLogP2.88
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate with MolForge

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Related Compounds

1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methyl-4-phenylmethoxypent-2-ynyl)butanedioate
CID 134513408
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-propylbutanedioate
CID 24879497
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate
CID 166938001
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 5458297
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 14368099
1-O-[(2S,3R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 138107280
hydron;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 118343074
1-O-[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
CID 5316562
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate
CID 15287242
1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-phenyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159247199
CID 160823737
CID 160823737
1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 160764109

Frequently Asked Questions

What is the IUPAC name of 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate?
The IUPAC name of 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate (CID 163194409) is 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate?
The canonical SMILES for 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate is COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2C13)OCO4.
What is the InChIKey of 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate?
The InChIKey is RPOSUQSMDAYSCJ-VLVMVUJHSA-N. The full InChI is InChI=1S/C30H33NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,26-27,34H,6,9-12,15,17-18H2,1-2H3/t26?,27?,29-,30-/m1/s1.
What are the key properties of 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate?
1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate has a molecular weight of 535.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate is sourced from PubChem (CID 163194409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).