acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

C22H26O8 — CID 140749252

IUPACacetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)C(C)(C(=O)O1)C2C3C(=O)OCOC(C)=O
InChIInChI=1S/C22H26O8/c1-11-8-20-9-21(11,27)6-4-13(20)22-7-5-14(24)19(3,18(26)30-22)16(22)15(20)17(25)29-10-28-12(2)23/h5,7,13-16,24,27H,1,4,6,8-10H2,2-3H3/t13-,14+,15?,16?,19?,20+,21+,22-/m1/s1
InChIKeyIVIYFJSPDLOPEX-AHCIIRDDSA-N
MW418.44 g/mol
LogP1.01
Rot. Bonds3

About acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (PubChem CID 140749252) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PubChem CID140749252
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Nameacetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)C(C)(C(=O)O1)C2C3C(=O)OCOC(C)=O
InChIInChI=1S/C22H26O8/c1-11-8-20-9-21(11,27)6-4-13(20)22-7-5-14(24)19(3,18(26)30-22)16(22)15(20)17(25)29-10-28-12(2)23/h5,7,13-16,24,27H,1,4,6,8-10H2,2-3H3/t13-,14+,15?,16?,19?,20+,21+,22-/m1/s1
InChIKeyIVIYFJSPDLOPEX-AHCIIRDDSA-N
XLogP1.01
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate with MolForge

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Related Compounds

(1R,2S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98183303
(5S,9S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 18528111
(1R,2R,5S,8S,9S,10S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 175723463
(1R,2S,5R,8R,9S,10R,11R,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98064465
(1R,2R,5S,8S,9S,10R,12S)-N,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxamide
CID 56835188
(5S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 89240279
(1R,2R,8R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-9-propan-2-yl-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-16-one
CID 148500813
(2R,5R,9S,10S,11R,12S)-12-acetyloxy-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 50986315
3,6-dichloro-2-methoxybenzoic acid;(1R,2R,5R,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 165360499
methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 25152496
methyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631
methyl (1S,2S,5R,8S,9R,10S,11R,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 133126614

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The IUPAC name of acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (CID 140749252) is acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.
What is the SMILES notation for acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The canonical SMILES for acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)C(C)(C(=O)O1)C2C3C(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The InChIKey is IVIYFJSPDLOPEX-AHCIIRDDSA-N. The full InChI is InChI=1S/C22H26O8/c1-11-8-20-9-21(11,27)6-4-13(20)22-7-5-14(24)19(3,18(26)30-22)16(22)15(20)17(25)29-10-28-12(2)23/h5,7,13-16,24,27H,1,4,6,8-10H2,2-3H3/t13-,14+,15?,16?,19?,20+,21+,22-/m1/s1.
What are the key properties of acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is sourced from PubChem (CID 140749252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).