[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate

C26H34O10 — CID 162933792

IUPAC[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]12C)CO3
InChIInChI=1S/C26H34O10/c1-13-7-8-17(32-14(2)27)23(5)18(33-15(3)28)9-10-25(12-31-25)20(23)21(34-16(4)29)26-19(11-13)35-22(30)24(26,6)36-26/h11,17-21H,7-10,12H2,1-6H3/b13-11-/t17-,18-,19-,20+,21+,23-,24-,25-,26-/m0/s1
InChIKeyHCWOFUDTQXNZKG-FLJVARJUSA-N
MW506.55 g/mol
LogP2.16
Rot. Bonds3

About [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate

[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate (PubChem CID 162933792) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate
PubChem CID162933792
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]12C)CO3
InChIInChI=1S/C26H34O10/c1-13-7-8-17(32-14(2)27)23(5)18(33-15(3)28)9-10-25(12-31-25)20(23)21(34-16(4)29)26-19(11-13)35-22(30)24(26,6)36-26/h11,17-21H,7-10,12H2,1-6H3/b13-11-/t17-,18-,19-,20+,21+,23-,24-,25-,26-/m0/s1
InChIKeyHCWOFUDTQXNZKG-FLJVARJUSA-N
XLogP2.16
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-2,5,7-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162873885
[(1S,3S,5R,8S,9Z,13R,14S,15S,17R,19S)-2,15-diacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] butanoate
CID 177479728
[(1R,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] butanoate
CID 162885077
[(1R,2R,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] butanoate
CID 10674261
(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
CID 74323417
[(1R,2R,3S,4R,5S,7S,8S,9S,12Z,14S,17S)-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 20704696
[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
CID 44575448
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,9-diacetyloxy-5,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 46830146
(7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate
CID 163115873
[(1R,2S,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] hexanoate
CID 163115874
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(1S,2S,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-2,10-diacetyloxy-5,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 162922486

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate (CID 162933792) is [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate is CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]12C)CO3.
What is the InChIKey of [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate?
The InChIKey is HCWOFUDTQXNZKG-FLJVARJUSA-N. The full InChI is InChI=1S/C26H34O10/c1-13-7-8-17(32-14(2)27)23(5)18(33-15(3)28)9-10-25(12-31-25)20(23)21(34-16(4)29)26-19(11-13)35-22(30)24(26,6)36-26/h11,17-21H,7-10,12H2,1-6H3/b13-11-/t17-,18-,19-,20+,21+,23-,24-,25-,26-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate?
[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate has a molecular weight of 506.55 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate is sourced from PubChem (CID 162933792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).