(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione

C20H26O6 — CID 10832484

IUPAC(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@H]3C=C2C(=O)O3)[C@H]1O
InChIInChI=1S/C20H26O6/c1-10(2)15-9-17-16-8-14(25-19(16)23)6-11(3)5-13(21)7-12(4)20(24,26-17)18(15)22/h5,8,12,14-15,17-18,22,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,15-,17+,18-,20+/m0/s1
InChIKeyRLSAJLXIRCIICU-LVSFEKPUSA-N
MW362.42 g/mol
LogP1.81
Rot. Bonds1

About (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione

(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione (PubChem CID 10832484) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione.

Molecular Properties

Compound Name(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione
PubChem CID10832484
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@H]3C=C2C(=O)O3)[C@H]1O
InChIInChI=1S/C20H26O6/c1-10(2)15-9-17-16-8-14(25-19(16)23)6-11(3)5-13(21)7-12(4)20(24,26-17)18(15)22/h5,8,12,14-15,17-18,22,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,15-,17+,18-,20+/m0/s1
InChIKeyRLSAJLXIRCIICU-LVSFEKPUSA-N
XLogP1.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione with MolForge

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Related Compounds

[(2Z,5S,11R,12S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 135665597
(2Z,5S,11R,12R)-12-methoxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135737641
(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135798314
[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 38357247
(4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
CID 162920199
[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162872278
(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 155543118
methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
CID 132820609
methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
CID 74333657
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177
3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
CID 13053305

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione?
The IUPAC name of (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione (CID 10832484) is (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione.
What is the SMILES notation for (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione?
The canonical SMILES for (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione is C=C(C)[C@@H]1C[C@H]2O[C@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@H]3C=C2C(=O)O3)[C@H]1O.
What is the InChIKey of (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione?
The InChIKey is RLSAJLXIRCIICU-LVSFEKPUSA-N. The full InChI is InChI=1S/C20H26O6/c1-10(2)15-9-17-16-8-14(25-19(16)23)6-11(3)5-13(21)7-12(4)20(24,26-17)18(15)22/h5,8,12,14-15,17-18,22,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,15-,17+,18-,20+/m0/s1.
What are the key properties of (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione?
(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione has a molecular weight of 362.42 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione is sourced from PubChem (CID 10832484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).