(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

C19H26O6 — CID 102157954

IUPAC(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
SMILESC[C@@H]1C[C@H](C)C(O)/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1O
InChIInChI=1S/C19H26O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-12,14-16,20-22H,6-7H2,1-3H3/b5-4-/t8-,9+,10+,11+,12?,14?,15+,16+,19+/m0/s1
InChIKeyCWTUYXMALYGQPO-QAHWSHGGSA-N
MW350.41 g/mol
LogP0.91
Rot. Bonds

About (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

(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 (PubChem CID 102157954) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102157954
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(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
SMILESC[C@@H]1C[C@H](C)C(O)/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1O
InChIInChI=1S/C19H26O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-12,14-16,20-22H,6-7H2,1-3H3/b5-4-/t8-,9+,10+,11+,12?,14?,15+,16+,19+/m0/s1
InChIKeyCWTUYXMALYGQPO-QAHWSHGGSA-N
XLogP0.91
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
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CID 177381781
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CID 172928320
(4R,6R,7S,8E)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 10353178
(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
CID 25136945
(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
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CID 163103080
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CID 148825887
(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
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CID 10125106

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](C)C(O)/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1O.
What is the InChIKey of (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?
The InChIKey is CWTUYXMALYGQPO-QAHWSHGGSA-N. The full InChI is InChI=1S/C19H26O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-12,14-16,20-22H,6-7H2,1-3H3/b5-4-/t8-,9+,10+,11+,12?,14?,15+,16+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.41 g/mol, XLogP of 0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102157954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).