(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione

C20H26O6 — CID 100933729

IUPAC(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
SMILESC[C@]12CCC(=O)O[C@H]1C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@](C)([C@H]34)[C@]1(O)[C@H]2O
InChIInChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13-,14+,15+,17+,18+,19+,20-/m1/s1
InChIKeyJMAPMWNXFJANPJ-ZIHSQROKSA-N
MW362.42 g/mol
LogP1.48
Rot. Bonds

About (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione

(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione (PubChem CID 100933729) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione.

Molecular Properties

Compound Name(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
PubChem CID100933729
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
SMILESC[C@]12CCC(=O)O[C@H]1C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@](C)([C@H]34)[C@]1(O)[C@H]2O
InChIInChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13-,14+,15+,17+,18+,19+,20-/m1/s1
InChIKeyJMAPMWNXFJANPJ-ZIHSQROKSA-N
XLogP1.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione with MolForge

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Related Compounds

2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
CID 75152006
(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
CID 132604961
(1S,6S,9R,12S)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 10425124
(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 59954396
[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate
CID 162851174
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286
(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione
CID 23252142
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
CID 14705520
(1S,2S,3R,5S,8R,9R,10R,13R,17S)-3,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 163023842
8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 162890395
(5R,5aS,9aS,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 38350228

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione?
The IUPAC name of (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione (CID 100933729) is (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione.
What is the SMILES notation for (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione?
The canonical SMILES for (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione is C[C@]12CCC(=O)O[C@H]1C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@](C)([C@H]34)[C@]1(O)[C@H]2O.
What is the InChIKey of (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione?
The InChIKey is JMAPMWNXFJANPJ-ZIHSQROKSA-N. The full InChI is InChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13-,14+,15+,17+,18+,19+,20-/m1/s1.
What are the key properties of (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione?
(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione has a molecular weight of 362.42 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione is sourced from PubChem (CID 100933729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).