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

C31H46O9 — CID 154585427

IUPAC[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] 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(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1
InChIKeyFMFRGVZQZUZQFN-BHXSGCEGSA-N
MW562.70 g/mol
LogP3.77
Rot. Bonds13

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

[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate (PubChem CID 154585427) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate
PubChem CID154585427
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] 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(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1
InChIKeyFMFRGVZQZUZQFN-BHXSGCEGSA-N
XLogP3.77
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate?
The IUPAC name of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate (CID 154585427) is [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate.
What is the SMILES notation for [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate?
The canonical SMILES for [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] 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(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O.
What is the InChIKey of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate?
The InChIKey is FMFRGVZQZUZQFN-BHXSGCEGSA-N. The full InChI is InChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1.
What are the key properties of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate?
[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate has a molecular weight of 562.70 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate is sourced from PubChem (CID 154585427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).