(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

C20H30O6 — CID 101138868

IUPAC(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCC1=C2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H](O3)[C@H](C)CC/C=C(\C)C[C@]2(O)OC1=O
InChIInChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3/b11-6+/t12-,14+,16-,17+,19-,20+/m1/s1
InChIKeySHOBJUPZMGAMDM-KPYZOAPTSA-N
MW366.45 g/mol
LogP1.97
Rot. Bonds

About (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (PubChem CID 101138868) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.

Molecular Properties

Compound Name(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
PubChem CID101138868
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCC1=C2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H](O3)[C@H](C)CC/C=C(\C)C[C@]2(O)OC1=O
InChIInChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3/b11-6+/t12-,14+,16-,17+,19-,20+/m1/s1
InChIKeySHOBJUPZMGAMDM-KPYZOAPTSA-N
XLogP1.97
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one with MolForge

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Related Compounds

[(1S,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099939
Niveusin B
CID 15690480
NCGC00380561-01_C20H26O8_2-Propenoic acid, 2-methyl-, (4S,6R,11E)-2,4,5,6,7,8,9,10-octahydro-6,7-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-7,10-epoxycyclodeca[b]furan-4-yl ester
CID 45782921
[(1S,2Z,4R,8R,9S,11S,12S)-12-hydroxy-11-(hydroxymethyl)-2-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 137650448
20-Methoxy-Fijianolide A
CID 56649407
Fijianolide A
CID 25112296
1,2-Anhydridoniveusin
CID 131751257
[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate
CID 162666449
[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate
CID 162672747
Fiijianolide D
CID 16756958
(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
CID 11299991
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 23656636

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The IUPAC name of (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (CID 101138868) is (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.
What is the SMILES notation for (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The canonical SMILES for (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is CC1=C2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H](O3)[C@H](C)CC/C=C(\C)C[C@]2(O)OC1=O.
What is the InChIKey of (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The InChIKey is SHOBJUPZMGAMDM-KPYZOAPTSA-N. The full InChI is InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3/b11-6+/t12-,14+,16-,17+,19-,20+/m1/s1.
What are the key properties of (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one has a molecular weight of 366.45 g/mol, XLogP of 1.97, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is sourced from PubChem (CID 101138868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).