2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid

C23H38O8 — CID 44568451

IUPAC2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1
InChIInChI=1S/C23H38O8/c1-14(20(26)27)16-7-10-21(3,28)18-8-12-23(5,31-18)19(30-15(2)24)9-11-22(4,29-6)17(25)13-16/h16-19,25,28H,1,7-13H2,2-6H3,(H,26,27)/t16-,17-,18+,19+,21-,22+,23-/m1/s1
InChIKeyQTJFUWKWNTVSSO-LYMCCBNHSA-N
MW442.55 g/mol
LogP2.59
Rot. Bonds4

About 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid

2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid (PubChem CID 44568451) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid
PubChem CID44568451
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1
InChIInChI=1S/C23H38O8/c1-14(20(26)27)16-7-10-21(3,28)18-8-12-23(5,31-18)19(30-15(2)24)9-11-22(4,29-6)17(25)13-16/h16-19,25,28H,1,7-13H2,2-6H3,(H,26,27)/t16-,17-,18+,19+,21-,22+,23-/m1/s1
InChIKeyQTJFUWKWNTVSSO-LYMCCBNHSA-N
XLogP2.59
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid (CID 44568451) is 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1.
What is the InChIKey of 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
The InChIKey is QTJFUWKWNTVSSO-LYMCCBNHSA-N. The full InChI is InChI=1S/C23H38O8/c1-14(20(26)27)16-7-10-21(3,28)18-8-12-23(5,31-18)19(30-15(2)24)9-11-22(4,29-6)17(25)13-16/h16-19,25,28H,1,7-13H2,2-6H3,(H,26,27)/t16-,17-,18+,19+,21-,22+,23-/m1/s1.
What are the key properties of 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid has a molecular weight of 442.55 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,7R,8S,11S,12R)-11-acetyloxy-2,7-dihydroxy-8-methoxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid is sourced from PubChem (CID 44568451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).