[(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate

C28H44O9 — CID 11443857

IUPAC[(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate
SMILESCOCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)C[C@H](OC(C)=O)[C@@]3(CO3)[C@@H]2[C@H]2O[C@]23[C@@H](O)C=C(C)[C@@]1(O)C3(C)C
InChIInChI=1S/C28H44O9/c1-15-10-17(30)28-22(37-28)21-25(8,12-20(33-14-32-9)27(15,31)24(28,6)7)18(36-23(3,4)5)11-19(35-16(2)29)26(21)13-34-26/h10,17-22,30-31H,11-14H2,1-9H3/t17-,18-,19-,20+,21+,22+,25+,26-,27-,28+/m0/s1
InChIKeyVPMCSLUGQMQAQZ-WYLCLJNBSA-N
MW524.65 g/mol
LogP2.51
Rot. Bonds5

About [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate

[(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate (PubChem CID 11443857) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate
PubChem CID11443857
Molecular FormulaC28H44O9
Molecular Weight524.65 g/mol
Exact Mass524.30
IUPAC Name[(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate
SMILESCOCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)C[C@H](OC(C)=O)[C@@]3(CO3)[C@@H]2[C@H]2O[C@]23[C@@H](O)C=C(C)[C@@]1(O)C3(C)C
InChIInChI=1S/C28H44O9/c1-15-10-17(30)28-22(37-28)21-25(8,12-20(33-14-32-9)27(15,31)24(28,6)7)18(36-23(3,4)5)11-19(35-16(2)29)26(21)13-34-26/h10,17-22,30-31H,11-14H2,1-9H3/t17-,18-,19-,20+,21+,22+,25+,26-,27-,28+/m0/s1
InChIKeyVPMCSLUGQMQAQZ-WYLCLJNBSA-N
XLogP2.51
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate?
The IUPAC name of [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate (CID 11443857) is [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate.
What is the SMILES notation for [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate?
The canonical SMILES for [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate is COCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)C[C@H](OC(C)=O)[C@@]3(CO3)[C@@H]2[C@H]2O[C@]23[C@@H](O)C=C(C)[C@@]1(O)C3(C)C.
What is the InChIKey of [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate?
The InChIKey is VPMCSLUGQMQAQZ-WYLCLJNBSA-N. The full InChI is InChI=1S/C28H44O9/c1-15-10-17(30)28-22(37-28)21-25(8,12-20(33-14-32-9)27(15,31)24(28,6)7)18(36-23(3,4)5)11-19(35-16(2)29)26(21)13-34-26/h10,17-22,30-31H,11-14H2,1-9H3/t17-,18-,19-,20+,21+,22+,25+,26-,27-,28+/m0/s1.
What are the key properties of [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate?
[(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate has a molecular weight of 524.65 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5S,6S,8S,9S,11R,12R,15S)-12,15-dihydroxy-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]spiro[2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,2'-oxirane]-6-yl] acetate is sourced from PubChem (CID 11443857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).