methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate

C28H46O6 — CID 122584208

IUPACmethyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate
SMILESCOCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C5C(C[C@@H]4[C@H](C)CCC(=O)OC)OCO[C@H](C[C@@H]2C1)C53
InChIInChI=1S/C28H46O6/c1-17(6-7-24(29)31-5)21-14-23-26-25-20(9-11-28(21,26)3)27(2)10-8-19(32-15-30-4)12-18(27)13-22(25)33-16-34-23/h17-23,25-26H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22-,23?,25?,26?,27+,28-/m1/s1
InChIKeyMDWXLZJYHNECGP-HTZGYTENSA-N
MW478.67 g/mol
LogP5.18
Rot. Bonds7

About methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate

methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate (PubChem CID 122584208) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate
PubChem CID122584208
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Namemethyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate
SMILESCOCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C5C(C[C@@H]4[C@H](C)CCC(=O)OC)OCO[C@H](C[C@@H]2C1)C53
InChIInChI=1S/C28H46O6/c1-17(6-7-24(29)31-5)21-14-23-26-25-20(9-11-28(21,26)3)27(2)10-8-19(32-15-30-4)12-18(27)13-22(25)33-16-34-23/h17-23,25-26H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22-,23?,25?,26?,27+,28-/m1/s1
InChIKeyMDWXLZJYHNECGP-HTZGYTENSA-N
XLogP5.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate (CID 122584208) is methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate is COCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C5C(C[C@@H]4[C@H](C)CCC(=O)OC)OCO[C@H](C[C@@H]2C1)C53.
What is the InChIKey of methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate?
The InChIKey is MDWXLZJYHNECGP-HTZGYTENSA-N. The full InChI is InChI=1S/C28H46O6/c1-17(6-7-24(29)31-5)21-14-23-26-25-20(9-11-28(21,26)3)27(2)10-8-19(32-15-30-4)12-18(27)13-22(25)33-16-34-23/h17-23,25-26H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22-,23?,25?,26?,27+,28-/m1/s1.
What are the key properties of methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate?
methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate has a molecular weight of 478.67 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate is sourced from PubChem (CID 122584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).