(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione

C19H26O6 — CID 122504229

IUPAC(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
SMILESCC(CO)C1OC(=O)C=C2C1CC1OC(=O)[C@]3(C)C1[C@]2(C)CC[C@@H]3O
InChIInChI=1S/C19H26O6/c1-9(8-20)15-10-6-12-16-18(2,11(10)7-14(22)25-15)5-4-13(21)19(16,3)17(23)24-12/h7,9-10,12-13,15-16,20-21H,4-6,8H2,1-3H3/t9?,10?,12?,13-,15?,16?,18+,19-/m0/s1
InChIKeyKQDWJETYFRFJQR-QNWUFPNPSA-N
MW350.41 g/mol
LogP1.20
Rot. Bonds2

About (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione

(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione (PubChem CID 122504229) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione.

Molecular Properties

Compound Name(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
PubChem CID122504229
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
SMILESCC(CO)C1OC(=O)C=C2C1CC1OC(=O)[C@]3(C)C1[C@]2(C)CC[C@@H]3O
InChIInChI=1S/C19H26O6/c1-9(8-20)15-10-6-12-16-18(2,11(10)7-14(22)25-15)5-4-13(21)19(16,3)17(23)24-12/h7,9-10,12-13,15-16,20-21H,4-6,8H2,1-3H3/t9?,10?,12?,13-,15?,16?,18+,19-/m0/s1
InChIKeyKQDWJETYFRFJQR-QNWUFPNPSA-N
XLogP1.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione with MolForge

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Related Compounds

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CID 101285181
(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
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CID 102210599
4,4-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 86049416
(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10997748
(4R,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methoxy-1,3-oxazolidin-2-one
CID 102316859
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 101244023
(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
CID 51136434
(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one
CID 146682870
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
The IUPAC name of (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione (CID 122504229) is (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione.
What is the SMILES notation for (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
The canonical SMILES for (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione is CC(CO)C1OC(=O)C=C2C1CC1OC(=O)[C@]3(C)C1[C@]2(C)CC[C@@H]3O.
What is the InChIKey of (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
The InChIKey is KQDWJETYFRFJQR-QNWUFPNPSA-N. The full InChI is InChI=1S/C19H26O6/c1-9(8-20)15-10-6-12-16-18(2,11(10)7-14(22)25-15)5-4-13(21)19(16,3)17(23)24-12/h7,9-10,12-13,15-16,20-21H,4-6,8H2,1-3H3/t9?,10?,12?,13-,15?,16?,18+,19-/m0/s1.
What are the key properties of (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione?
(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione has a molecular weight of 350.41 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione is sourced from PubChem (CID 122504229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).