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

C30H46O10 — CID 162661227

IUPAC[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@](O)([C@H](C)OC)C(=O)O3)[C@]12C
InChIInChI=1S/C30H46O10/c1-7-8-9-10-11-12-13-14-18(31)37-22-21-19(16(2)3)20(25(32)38-21)30(35)24-23(39-24)29(27(22,30)5)15-28(34,17(4)36-6)26(33)40-29/h16-17,19-24,34-35H,7-15H2,1-6H3/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29+,30-/m0/s1
InChIKeyJATXQDKTIIOOJF-LGLGYDADSA-N
MW566.69 g/mol
LogP2.84
Rot. Bonds12

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

[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate (PubChem CID 162661227) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate
PubChem CID162661227
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Name[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@](O)([C@H](C)OC)C(=O)O3)[C@]12C
InChIInChI=1S/C30H46O10/c1-7-8-9-10-11-12-13-14-18(31)37-22-21-19(16(2)3)20(25(32)38-21)30(35)24-23(39-24)29(27(22,30)5)15-28(34,17(4)36-6)26(33)40-29/h16-17,19-24,34-35H,7-15H2,1-6H3/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29+,30-/m0/s1
InChIKeyJATXQDKTIIOOJF-LGLGYDADSA-N
XLogP2.84
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate?
The IUPAC name of [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate (CID 162661227) is [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate.
What is the SMILES notation for [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate?
The canonical SMILES for [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate is CCCCCCCCCC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@](O)([C@H](C)OC)C(=O)O3)[C@]12C.
What is the InChIKey of [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate?
The InChIKey is JATXQDKTIIOOJF-LGLGYDADSA-N. The full InChI is InChI=1S/C30H46O10/c1-7-8-9-10-11-12-13-14-18(31)37-22-21-19(16(2)3)20(25(32)38-21)30(35)24-23(39-24)29(27(22,30)5)15-28(34,17(4)36-6)26(33)40-29/h16-17,19-24,34-35H,7-15H2,1-6H3/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate?
[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate has a molecular weight of 566.69 g/mol, XLogP of 2.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate is sourced from PubChem (CID 162661227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).