(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

C20H30O5 — CID 163113888

IUPAC(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1C[C@H](O)/C(C)=C/CC[C@]2(C)O
InChIInChI=1S/C20H30O5/c1-12-6-5-8-19(3,23)16-10-14(13(2)18(22)24-16)7-9-20(4)17(25-20)11-15(12)21/h6,14-17,21,23H,2,5,7-11H2,1,3-4H3/b12-6+/t14-,15+,16-,17+,19+,20+/m1/s1
InChIKeyUCWGRWFZSSUZMY-KRHIGEFWSA-N
MW350.46 g/mol
LogP2.65
Rot. Bonds

About (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (PubChem CID 163113888) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.

Molecular Properties

Compound Name(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
PubChem CID163113888
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1C[C@H](O)/C(C)=C/CC[C@]2(C)O
InChIInChI=1S/C20H30O5/c1-12-6-5-8-19(3,23)16-10-14(13(2)18(22)24-16)7-9-20(4)17(25-20)11-15(12)21/h6,14-17,21,23H,2,5,7-11H2,1,3-4H3/b12-6+/t14-,15+,16-,17+,19+,20+/m1/s1
InChIKeyUCWGRWFZSSUZMY-KRHIGEFWSA-N
XLogP2.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The IUPAC name of (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (CID 163113888) is (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.
What is the SMILES notation for (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The canonical SMILES for (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is C=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1C[C@H](O)/C(C)=C/CC[C@]2(C)O.
What is the InChIKey of (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The InChIKey is UCWGRWFZSSUZMY-KRHIGEFWSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-6-5-8-19(3,23)16-10-14(13(2)18(22)24-16)7-9-20(4)17(25-20)11-15(12)21/h6,14-17,21,23H,2,5,7-11H2,1,3-4H3/b12-6+/t14-,15+,16-,17+,19+,20+/m1/s1.
What are the key properties of (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one has a molecular weight of 350.46 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is sourced from PubChem (CID 163113888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).