(1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol

C20H32O6 — CID 54582230

IUPAC(1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol
SMILESC/C1=C/[C@]2(O)OC[C@@]3(C)O[C@]32CC[C@](C)(O)/C=C/C[C@@](C)(O)[C@@H](O)CC1
InChIInChI=1S/C20H32O6/c1-14-6-7-15(21)17(3,23)9-5-8-16(2,22)10-11-19-18(4,26-19)13-25-20(19,24)12-14/h5,8,12,15,21-24H,6-7,9-11,13H2,1-4H3/b8-5+,14-12-/t15-,16+,17+,18+,19+,20-/m0/s1
InChIKeyAVXDNMHXRAPSJK-FQBHOKFPSA-N
MW368.47 g/mol
LogP1.56
Rot. Bonds

About (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol

(1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol (PubChem CID 54582230) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol.

Molecular Properties

Compound Name(1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol
PubChem CID54582230
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol
SMILESC/C1=C/[C@]2(O)OC[C@@]3(C)O[C@]32CC[C@](C)(O)/C=C/C[C@@](C)(O)[C@@H](O)CC1
InChIInChI=1S/C20H32O6/c1-14-6-7-15(21)17(3,23)9-5-8-16(2,22)10-11-19-18(4,26-19)13-25-20(19,24)12-14/h5,8,12,15,21-24H,6-7,9-11,13H2,1-4H3/b8-5+,14-12-/t15-,16+,17+,18+,19+,20-/m0/s1
InChIKeyAVXDNMHXRAPSJK-FQBHOKFPSA-N
XLogP1.56
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol with MolForge

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Related Compounds

(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
CID 122196280
(4S,5R,7S,10E,14S,15R,17R)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-1(18),10-diene-4,17-diol
CID 44399100
(4S,5S,7R,10E,14S,15R,17S)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-1(18),10-diene-4,17-diol
CID 44399202
Laevigatol A
CID 52920790
(1S,4E,8S,9S,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol
CID 72945526
(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol
CID 72945527
Cytosporin D
CID 24882685
(1S,2R,9S,10E,14S,15R)-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-diene-2,15-diol
CID 162867301
(1R,2S,9Z,13S,14R)-5,9,13,17-tetramethyl-3,18-dioxatricyclo[12.3.1.02,6]octadeca-5,9-diene-13,17-diol
CID 101691345
(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol
CID 73349054
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]
CID 85227631
7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
CID 85253057

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol?
The IUPAC name of (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol (CID 54582230) is (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol.
What is the SMILES notation for (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol?
The canonical SMILES for (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol is C/C1=C/[C@]2(O)OC[C@@]3(C)O[C@]32CC[C@](C)(O)/C=C/C[C@@](C)(O)[C@@H](O)CC1.
What is the InChIKey of (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol?
The InChIKey is AVXDNMHXRAPSJK-FQBHOKFPSA-N. The full InChI is InChI=1S/C20H32O6/c1-14-6-7-15(21)17(3,23)9-5-8-16(2,22)10-11-19-18(4,26-19)13-25-20(19,24)12-14/h5,8,12,15,21-24H,6-7,9-11,13H2,1-4H3/b8-5+,14-12-/t15-,16+,17+,18+,19+,20-/m0/s1.
What are the key properties of (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol?
(1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol has a molecular weight of 368.47 g/mol, XLogP of 1.56, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5E,8R,9S,12Z,14S,17R)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-5,12-diene-4,8,9,14-tetrol is sourced from PubChem (CID 54582230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).