(1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione

C20H26O8 — CID 162852578

IUPAC(1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
SMILESC[C@H]1C[C@](C)(O)C(=O)[C@@H]2[C@@H](O)[C@@H]3[C@H](O)[C@]4(C)O[C@@]25/C(=C\1O)C(=O)O[C@]35C[C@@H]4C
InChIInChI=1S/C20H26O8/c1-7-5-17(3,26)14(23)10-13(22)9-15(24)18(4)8(2)6-19(9)20(10,28-18)11(12(7)21)16(25)27-19/h7-10,13,15,21-22,24,26H,5-6H2,1-4H3/b12-11+/t7-,8-,9+,10-,13-,15-,17-,18+,19+,20+/m0/s1
InChIKeyMVFRGMBYWIQNOX-GPMGRXEVSA-N
MW394.42 g/mol
LogP-0.01
Rot. Bonds

About (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione

(1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione (PubChem CID 162852578) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
PubChem CID162852578
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
SMILESC[C@H]1C[C@](C)(O)C(=O)[C@@H]2[C@@H](O)[C@@H]3[C@H](O)[C@]4(C)O[C@@]25/C(=C\1O)C(=O)O[C@]35C[C@@H]4C
InChIInChI=1S/C20H26O8/c1-7-5-17(3,26)14(23)10-13(22)9-15(24)18(4)8(2)6-19(9)20(10,28-18)11(12(7)21)16(25)27-19/h7-10,13,15,21-22,24,26H,5-6H2,1-4H3/b12-11+/t7-,8-,9+,10-,13-,15-,17-,18+,19+,20+/m0/s1
InChIKeyMVFRGMBYWIQNOX-GPMGRXEVSA-N
XLogP-0.01
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione with MolForge

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Related Compounds

(1S,2R,7S,9R,10E,14R,16R,18S)-2,4,10-trihydroxy-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
CID 73055414
(1S,2S,4Z,7S,14S,16S)-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 102600085
2,5-dihydroxy-2-methyl-4-piperidin-1-ylcyclopentan-1-one
CID 23558558
(3R,5S)-9-hydroxy-11,11,13,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
CID 162768882
(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
CID 170990545
(1S,2S,3S,5R,7R,8R,9R,12R)-3,7,8,12-tetrahydroxy-2,8,9-trimethyl-6,10-dioxatetracyclo[5.5.1.01,5.05,9]tridecan-11-one
CID 10957542
(2S,4R,6R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-one
CID 143150247
cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799
(6R)-3,3,6-trimethyl-5,6-dihydro-4H-cyclopenta[c]furan-1-one
CID 102305467
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
CID 57404422
8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
CID 76524607

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione?
The IUPAC name of (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione (CID 162852578) is (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione.
What is the SMILES notation for (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione?
The canonical SMILES for (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione is C[C@H]1C[C@](C)(O)C(=O)[C@@H]2[C@@H](O)[C@@H]3[C@H](O)[C@]4(C)O[C@@]25/C(=C\1O)C(=O)O[C@]35C[C@@H]4C.
What is the InChIKey of (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione?
The InChIKey is MVFRGMBYWIQNOX-GPMGRXEVSA-N. The full InChI is InChI=1S/C20H26O8/c1-7-5-17(3,26)14(23)10-13(22)9-15(24)18(4)8(2)6-19(9)20(10,28-18)11(12(7)21)16(25)27-19/h7-10,13,15,21-22,24,26H,5-6H2,1-4H3/b12-11+/t7-,8-,9+,10-,13-,15-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione?
(1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione has a molecular weight of 394.42 g/mol, XLogP of -0.01, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R,7S,9S,10Z,14R,16S,18R)-2,4,7,10-tetrahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione is sourced from PubChem (CID 162852578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).