[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate

C27H40O7 — CID 154585429

IUPAC[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H40O7/c1-5-6-7-8-9-10-11-12-13-14-17(28)32-21-20-18(16(2)3)19(24(29)33-20)27(30)23-22(34-23)26(15-31-26)25(21,27)4/h18-23,30H,2,5-15H2,1,3-4H3/t18-,19+,20+,21+,22+,23-,25-,26+,27-/m0/s1
InChIKeyFMYQBFRKVMAHBX-PSBYXLADSA-N
MW476.61 g/mol
LogP3.85
Rot. Bonds12

About [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate

[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate (PubChem CID 154585429) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate
PubChem CID154585429
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H40O7/c1-5-6-7-8-9-10-11-12-13-14-17(28)32-21-20-18(16(2)3)19(24(29)33-20)27(30)23-22(34-23)26(15-31-26)25(21,27)4/h18-23,30H,2,5-15H2,1,3-4H3/t18-,19+,20+,21+,22+,23-,25-,26+,27-/m0/s1
InChIKeyFMYQBFRKVMAHBX-PSBYXLADSA-N
XLogP3.85
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate?
The IUPAC name of [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate (CID 154585429) is [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate.
What is the SMILES notation for [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate?
The canonical SMILES for [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate is C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate?
The InChIKey is FMYQBFRKVMAHBX-PSBYXLADSA-N. The full InChI is InChI=1S/C27H40O7/c1-5-6-7-8-9-10-11-12-13-14-17(28)32-21-20-18(16(2)3)19(24(29)33-20)27(30)23-22(34-23)26(15-31-26)25(21,27)4/h18-23,30H,2,5-15H2,1,3-4H3/t18-,19+,20+,21+,22+,23-,25-,26+,27-/m0/s1.
What are the key properties of [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate?
[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate has a molecular weight of 476.61 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate is sourced from PubChem (CID 154585429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).