(1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol

C21H32O4 — CID 135036591

IUPAC(1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol
SMILESC/C1=C/CC[C@]2(C)O[C@]3(C)C[C@@H](C)[C@](C)(CC1)C1=C3[C@](O)(OC1)[C@H]2O
InChIInChI=1S/C21H32O4/c1-13-7-6-9-19(4)17(22)21(23)16-15(12-24-21)18(3,10-8-13)14(2)11-20(16,5)25-19/h7,14,17,22-23H,6,8-12H2,1-5H3/b13-7-/t14-,17+,18+,19+,20-,21+/m1/s1
InChIKeyINMLIUDZSVGUPJ-YMKKYYRLSA-N
MW348.48 g/mol
LogP3.48
Rot. Bonds

About (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol

(1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol (PubChem CID 135036591) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol.

Molecular Properties

Compound Name(1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol
PubChem CID135036591
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol
SMILESC/C1=C/CC[C@]2(C)O[C@]3(C)C[C@@H](C)[C@](C)(CC1)C1=C3[C@](O)(OC1)[C@H]2O
InChIInChI=1S/C21H32O4/c1-13-7-6-9-19(4)17(22)21(23)16-15(12-24-21)18(3,10-8-13)14(2)11-20(16,5)25-19/h7,14,17,22-23H,6,8-12H2,1-5H3/b13-7-/t14-,17+,18+,19+,20-,21+/m1/s1
InChIKeyINMLIUDZSVGUPJ-YMKKYYRLSA-N
XLogP3.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol?
The IUPAC name of (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol (CID 135036591) is (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol.
What is the SMILES notation for (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol?
The canonical SMILES for (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol is C/C1=C/CC[C@]2(C)O[C@]3(C)C[C@@H](C)[C@](C)(CC1)C1=C3[C@](O)(OC1)[C@H]2O.
What is the InChIKey of (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol?
The InChIKey is INMLIUDZSVGUPJ-YMKKYYRLSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-7-6-9-19(4)17(22)21(23)16-15(12-24-21)18(3,10-8-13)14(2)11-20(16,5)25-19/h7,14,17,22-23H,6,8-12H2,1-5H3/b13-7-/t14-,17+,18+,19+,20-,21+/m1/s1.
What are the key properties of (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol?
(1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol has a molecular weight of 348.48 g/mol, XLogP of 3.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7E,11S,12S,13S)-1,3,4,7,11-pentamethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol is sourced from PubChem (CID 135036591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).