(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one

C20H30O6 — CID 10618909

IUPAC(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one
SMILESC[C@@H]1CCC[C@@]2(C)O[C@H]2CC[C@@](C)(O)[C@@H]2CC3=C(CO)C(=O)O[C@H]3[C@H]1O2
InChIInChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3/t11-,14+,15+,16+,17-,19-,20-/m1/s1
InChIKeyAFHMRMOLJSAPOS-WWVUBRARSA-N
MW366.45 g/mol
LogP1.87
Rot. Bonds1

About (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one

(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one (PubChem CID 10618909) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one.

Molecular Properties

Compound Name(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one
PubChem CID10618909
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one
SMILESC[C@@H]1CCC[C@@]2(C)O[C@H]2CC[C@@](C)(O)[C@@H]2CC3=C(CO)C(=O)O[C@H]3[C@H]1O2
InChIInChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3/t11-,14+,15+,16+,17-,19-,20-/m1/s1
InChIKeyAFHMRMOLJSAPOS-WWVUBRARSA-N
XLogP1.87
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one with MolForge

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Related Compounds

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7,11-dihydroxy-3,8,8,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
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4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-ol
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(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
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(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione
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(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
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(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one?
The IUPAC name of (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one (CID 10618909) is (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one.
What is the SMILES notation for (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one?
The canonical SMILES for (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one is C[C@@H]1CCC[C@@]2(C)O[C@H]2CC[C@@](C)(O)[C@@H]2CC3=C(CO)C(=O)O[C@H]3[C@H]1O2.
What is the InChIKey of (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one?
The InChIKey is AFHMRMOLJSAPOS-WWVUBRARSA-N. The full InChI is InChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3/t11-,14+,15+,16+,17-,19-,20-/m1/s1.
What are the key properties of (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one?
(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one has a molecular weight of 366.45 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one is sourced from PubChem (CID 10618909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).