(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione

C20H26O5 — CID 142913667

IUPAC(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione
SMILESCC(C)C1CC2O[C@]23C(C)(OCC2C4=C(CC[C@@]23C)C(=O)OC4)C1=O
InChIInChI=1S/C20H26O5/c1-10(2)12-7-15-20(25-15)18(3)6-5-11-13(8-23-17(11)22)14(18)9-24-19(20,4)16(12)21/h10,12,14-15H,5-9H2,1-4H3/t12?,14?,15?,18-,19?,20+/m0/s1
InChIKeyIEDSWAWWKJOYBE-PLUBKMBJSA-N
MW346.42 g/mol
LogP2.43
Rot. Bonds1

About (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione

(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione (PubChem CID 142913667) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione.

Molecular Properties

Compound Name(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione
PubChem CID142913667
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione
SMILESCC(C)C1CC2O[C@]23C(C)(OCC2C4=C(CC[C@@]23C)C(=O)OC4)C1=O
InChIInChI=1S/C20H26O5/c1-10(2)12-7-15-20(25-15)18(3)6-5-11-13(8-23-17(11)22)14(18)9-24-19(20,4)16(12)21/h10,12,14-15H,5-9H2,1-4H3/t12?,14?,15?,18-,19?,20+/m0/s1
InChIKeyIEDSWAWWKJOYBE-PLUBKMBJSA-N
XLogP2.43
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione with MolForge

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Related Compounds

(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
7-(1-hydroxypropan-2-yl)-1,9-dimethyl-8-propan-2-yloxy-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 156848862
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8-carbaldehyde
CID 149100334
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
(1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 163735304
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10384027
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939
(1S,2S,4S,5S,7S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 145450020

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione?
The IUPAC name of (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione (CID 142913667) is (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione.
What is the SMILES notation for (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione?
The canonical SMILES for (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione is CC(C)C1CC2O[C@]23C(C)(OCC2C4=C(CC[C@@]23C)C(=O)OC4)C1=O.
What is the InChIKey of (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione?
The InChIKey is IEDSWAWWKJOYBE-PLUBKMBJSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(2)12-7-15-20(25-15)18(3)6-5-11-13(8-23-17(11)22)14(18)9-24-19(20,4)16(12)21/h10,12,14-15H,5-9H2,1-4H3/t12?,14?,15?,18-,19?,20+/m0/s1.
What are the key properties of (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione?
(1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione has a molecular weight of 346.42 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,8-dimethyl-6-propan-2-yl-3,9,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-ene-7,15-dione is sourced from PubChem (CID 142913667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).