[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate

C23H30O7 — CID 102194132

IUPAC[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate
SMILESCCCC(=O)O[C@@H]1c2c(cc(=O)oc2C(C)C)[C@@]2(C)[C@H](O)CC[C@]3(C)C(=O)O[C@H]1[C@H]23
InChIInChI=1S/C23H30O7/c1-6-7-14(25)28-18-16-12(10-15(26)29-17(16)11(2)3)23(5)13(24)8-9-22(4)20(23)19(18)30-21(22)27/h10-11,13,18-20,24H,6-9H2,1-5H3/t13-,18-,19-,20+,22+,23+/m1/s1
InChIKeyMXMLKPQAGJMHMS-HRSAPLNHSA-N
MW418.49 g/mol
LogP3.12
Rot. Bonds4

About [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate

[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate (PubChem CID 102194132) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate.

Molecular Properties

Compound Name[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate
PubChem CID102194132
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate
SMILESCCCC(=O)O[C@@H]1c2c(cc(=O)oc2C(C)C)[C@@]2(C)[C@H](O)CC[C@]3(C)C(=O)O[C@H]1[C@H]23
InChIInChI=1S/C23H30O7/c1-6-7-14(25)28-18-16-12(10-15(26)29-17(16)11(2)3)23(5)13(24)8-9-22(4)20(23)19(18)30-21(22)27/h10-11,13,18-20,24H,6-9H2,1-5H3/t13-,18-,19-,20+,22+,23+/m1/s1
InChIKeyMXMLKPQAGJMHMS-HRSAPLNHSA-N
XLogP3.12
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate?
The IUPAC name of [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate (CID 102194132) is [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate.
What is the SMILES notation for [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate?
The canonical SMILES for [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate is CCCC(=O)O[C@@H]1c2c(cc(=O)oc2C(C)C)[C@@]2(C)[C@H](O)CC[C@]3(C)C(=O)O[C@H]1[C@H]23.
What is the InChIKey of [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate?
The InChIKey is MXMLKPQAGJMHMS-HRSAPLNHSA-N. The full InChI is InChI=1S/C23H30O7/c1-6-7-14(25)28-18-16-12(10-15(26)29-17(16)11(2)3)23(5)13(24)8-9-22(4)20(23)19(18)30-21(22)27/h10-11,13,18-20,24H,6-9H2,1-5H3/t13-,18-,19-,20+,22+,23+/m1/s1.
What are the key properties of [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate?
[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate has a molecular weight of 418.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate is sourced from PubChem (CID 102194132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).