(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one

C21H30O6 — CID 144758203

IUPAC(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one
SMILESCC(C)[C@]12O[C@H]1CO[C@]1(C)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3CC[C@@]1(O)[C@@H]2O
InChIInChI=1S/C21H30O6/c1-11(2)21-15(27-21)10-26-19(4)18(3)7-5-12-13(9-25-16(12)22)14(18)6-8-20(19,24)17(21)23/h11,14-15,17,23-24H,5-10H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-/m0/s1
InChIKeyRDTDCCQZMGAXDS-ZCRVARCLSA-N
MW378.47 g/mol
LogP1.72
Rot. Bonds1

About (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one

(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one (PubChem CID 144758203) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one.

Molecular Properties

Compound Name(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one
PubChem CID144758203
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one
SMILESCC(C)[C@]12O[C@H]1CO[C@]1(C)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3CC[C@@]1(O)[C@@H]2O
InChIInChI=1S/C21H30O6/c1-11(2)21-15(27-21)10-26-19(4)18(3)7-5-12-13(9-25-16(12)22)14(18)6-8-20(19,24)17(21)23/h11,14-15,17,23-24H,5-10H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-/m0/s1
InChIKeyRDTDCCQZMGAXDS-ZCRVARCLSA-N
XLogP1.72
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.72
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,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one with MolForge

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Related Compounds

(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
CID 15978345
(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
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,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
(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
(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
CID 88930292
(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 134182873
(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
CID 129034488
(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
CID 52945797
(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
(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
4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
CID 170240297

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
The IUPAC name of (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one (CID 144758203) is (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one.
What is the SMILES notation for (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
The canonical SMILES for (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one is CC(C)[C@]12O[C@H]1CO[C@]1(C)[C@@]3(C)CCC4=C(COC4=O)[C@@H]3CC[C@@]1(O)[C@@H]2O.
What is the InChIKey of (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
The InChIKey is RDTDCCQZMGAXDS-ZCRVARCLSA-N. The full InChI is InChI=1S/C21H30O6/c1-11(2)21-15(27-21)10-26-19(4)18(3)7-5-12-13(9-25-16(12)22)14(18)6-8-20(19,24)17(21)23/h11,14-15,17,23-24H,5-10H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-/m0/s1.
What are the key properties of (1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one?
(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one has a molecular weight of 378.47 g/mol, XLogP of 1.72, 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,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one is sourced from PubChem (CID 144758203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).