(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

C19H22O6 — CID 102600085

IUPAC(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
SMILESC[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)C(/C=C\C1=O)[C@@H]4O
InChIInChI=1S/C19H22O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5-/t9-,10-,11?,15-,18-,19-/m0/s1
InChIKeyHCCZDBLWIXYZAQ-CCGYRFPRSA-N
MW346.38 g/mol
LogP1.47
Rot. Bonds

About (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

(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 (PubChem CID 102600085) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102600085
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(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
SMILESC[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)C(/C=C\C1=O)[C@@H]4O
InChIInChI=1S/C19H22O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5-/t9-,10-,11?,15-,18-,19-/m0/s1
InChIKeyHCCZDBLWIXYZAQ-CCGYRFPRSA-N
XLogP1.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(6R)-3,3,6-trimethyl-5,6-dihydro-4H-cyclopenta[c]furan-1-one
CID 102305467
(3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione
CID 126698561
(3S)-3-methyl-2-methylidenecyclopentan-1-one
CID 11789153
(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
4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
CID 72814704
5,6,6-trimethyloxan-2-one
CID 20872380
(7R)-7-methylcyclohept-2-en-1-one
CID 13297857
7-methylcyclohept-2-en-1-one
CID 11309509
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)C(/C=C\C1=O)[C@@H]4O.
What is the InChIKey of (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?
The InChIKey is HCCZDBLWIXYZAQ-CCGYRFPRSA-N. The full InChI is InChI=1S/C19H22O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5-/t9-,10-,11?,15-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.38 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102600085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).