(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

C19H24O7 — CID 73055414

IUPAC(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
SMILESC[C@@H]1C[C@H](C)C(=O)C2C(O)C3[C@@H](O)[C@H]4O[C@]25/C(=C\1O)C(=O)O[C@]35C[C@H]4C
InChIInChI=1S/C19H24O7/c1-6-4-7(2)13(21)11-17(24)26-18-5-8(3)16-15(23)9(18)14(22)10(12(6)20)19(11,18)25-16/h6-10,14-16,21-23H,4-5H2,1-3H3/b13-11+/t6-,7+,8+,9?,10?,14?,15+,16-,18+,19-/m0/s1
InChIKeyVUYKDEHGBXWVQB-BWELLRFKSA-N
MW364.39 g/mol
LogP0.48
Rot. Bonds

About (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

(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 (PubChem CID 73055414) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73055414
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(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
SMILESC[C@@H]1C[C@H](C)C(=O)C2C(O)C3[C@@H](O)[C@H]4O[C@]25/C(=C\1O)C(=O)O[C@]35C[C@H]4C
InChIInChI=1S/C19H24O7/c1-6-4-7(2)13(21)11-17(24)26-18-5-8(3)16-15(23)9(18)14(22)10(12(6)20)19(11,18)25-16/h6-10,14-16,21-23H,4-5H2,1-3H3/b13-11+/t6-,7+,8+,9?,10?,14?,15+,16-,18+,19-/m0/s1
InChIKeyVUYKDEHGBXWVQB-BWELLRFKSA-N
XLogP0.48
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(1R,2R,3S,4R,6R,8S,10R,15R,17R)-2-hydroxy-8,10,17-trimethyl-5,14,18-trioxapentacyclo[10.5.2.03,15.04,6.015,19]nonadec-12(19)-ene-7,11,13-trione
CID 177381781
(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
CID 102181044
(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
CID 172928320
(3R,4E,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 134831369
(4E,7S,9R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 134973761
17-ethyl-8,16-dihydroxy-4,6,10-trimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
CID 163062639
(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
3-methyl-1-oxaspiro[4.4]nonan-2-one
CID 11804975
dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)
CID 139117596
5-hydroxy-3-methyloxolan-2-one
CID 12794198
(1R,2R,3R,4Z,7S,9R,14R,16R)-2,6,10-trihydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-dien-12-one
CID 102157954

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](C)C(=O)C2C(O)C3[C@@H](O)[C@H]4O[C@]25/C(=C\1O)C(=O)O[C@]35C[C@H]4C.
What is the InChIKey of (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?
The InChIKey is VUYKDEHGBXWVQB-BWELLRFKSA-N. The full InChI is InChI=1S/C19H24O7/c1-6-4-7(2)13(21)11-17(24)26-18-5-8(3)16-15(23)9(18)14(22)10(12(6)20)19(11,18)25-16/h6-10,14-16,21-23H,4-5H2,1-3H3/b13-11+/t6-,7+,8+,9?,10?,14?,15+,16-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.39 g/mol, XLogP of 0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73055414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).