(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione

C19H24O7 — CID 54757367

IUPAC(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
SMILESC=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@H](CO)C[C@H]3OC(=O)[C@@]1(C)[C@H]23
InChIInChI=1S/C19H24O7/c1-9(2)19(23)18(4)15-12(24-16(18)22)5-10(8-20)11-6-14(21)17(3,25-11)7-13(15)26-19/h6,10,12-13,15,20,23H,1,5,7-8H2,2-4H3/t10-,12+,13-,15-,17+,18+,19+/m0/s1
InChIKeyBOYDMKWQYUSADR-UIQCIZMRSA-N
MW364.39 g/mol
LogP0.84
Rot. Bonds2

About (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione

(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione (PubChem CID 54757367) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione.

Molecular Properties

Compound Name(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
PubChem CID54757367
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione
SMILESC=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@H](CO)C[C@H]3OC(=O)[C@@]1(C)[C@H]23
InChIInChI=1S/C19H24O7/c1-9(2)19(23)18(4)15-12(24-16(18)22)5-10(8-20)11-6-14(21)17(3,25-11)7-13(15)26-19/h6,10,12-13,15,20,23H,1,5,7-8H2,2-4H3/t10-,12+,13-,15-,17+,18+,19+/m0/s1
InChIKeyBOYDMKWQYUSADR-UIQCIZMRSA-N
XLogP0.84
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
The IUPAC name of (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione (CID 54757367) is (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione.
What is the SMILES notation for (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
The canonical SMILES for (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione is C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@H](CO)C[C@H]3OC(=O)[C@@]1(C)[C@H]23.
What is the InChIKey of (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
The InChIKey is BOYDMKWQYUSADR-UIQCIZMRSA-N. The full InChI is InChI=1S/C19H24O7/c1-9(2)19(23)18(4)15-12(24-16(18)22)5-10(8-20)11-6-14(21)17(3,25-11)7-13(15)26-19/h6,10,12-13,15,20,23H,1,5,7-8H2,2-4H3/t10-,12+,13-,15-,17+,18+,19+/m0/s1.
What are the key properties of (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione?
(1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione has a molecular weight of 364.39 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,9R,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadec-5-ene-4,11-dione is sourced from PubChem (CID 54757367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).