(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol

C20H30O5 — CID 24764024

IUPAC(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol
SMILESC=C1CC[C@@H]2CC[C@]34O[C@@]3(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)O[C@@H]4O
InChIInChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+,18-,19-,20-/m1/s1
InChIKeyBKKZGQQWVCLVFK-QVBZYUHFSA-N
MW350.46 g/mol
LogP2.40
Rot. Bonds

About (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol

(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol (PubChem CID 24764024) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol.

Molecular Properties

Compound Name(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol
PubChem CID24764024
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol
SMILESC=C1CC[C@@H]2CC[C@]34O[C@@]3(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)O[C@@H]4O
InChIInChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+,18-,19-,20-/m1/s1
InChIKeyBKKZGQQWVCLVFK-QVBZYUHFSA-N
XLogP2.40
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol?
The IUPAC name of (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol (CID 24764024) is (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol.
What is the SMILES notation for (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol?
The canonical SMILES for (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol is C=C1CC[C@@H]2CC[C@]34O[C@@]3(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)O[C@@H]4O.
What is the InChIKey of (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol?
The InChIKey is BKKZGQQWVCLVFK-QVBZYUHFSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+,18-,19-,20-/m1/s1.
What are the key properties of (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol?
(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol has a molecular weight of 350.46 g/mol, XLogP of 2.40, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol is sourced from PubChem (CID 24764024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).