(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one

C19H28O3 — CID 142891159

IUPAC(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
SMILESC=C1C(=O)CC2CC3OC3(C)CCC3OC3(C)CCC1[C@@H]2C
InChIInChI=1S/C19H28O3/c1-11-13-9-15(20)12(2)14(11)5-7-18(3)16(21-18)6-8-19(4)17(10-13)22-19/h11,13-14,16-17H,2,5-10H2,1,3-4H3/t11-,13?,14?,16?,17?,18?,19?/m1/s1
InChIKeyMXFRVZKOUNENGA-ZILZTRJWSA-N
MW304.43 g/mol
LogP3.66
Rot. Bonds

About (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one

(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one (PubChem CID 142891159) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one.

Molecular Properties

Compound Name(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
PubChem CID142891159
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
SMILESC=C1C(=O)CC2CC3OC3(C)CCC3OC3(C)CCC1[C@@H]2C
InChIInChI=1S/C19H28O3/c1-11-13-9-15(20)12(2)14(11)5-7-18(3)16(21-18)6-8-19(4)17(10-13)22-19/h11,13-14,16-17H,2,5-10H2,1,3-4H3/t11-,13?,14?,16?,17?,18?,19?/m1/s1
InChIKeyMXFRVZKOUNENGA-ZILZTRJWSA-N
XLogP3.66
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The IUPAC name of (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one (CID 142891159) is (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one.
What is the SMILES notation for (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The canonical SMILES for (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one is C=C1C(=O)CC2CC3OC3(C)CCC3OC3(C)CCC1[C@@H]2C.
What is the InChIKey of (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The InChIKey is MXFRVZKOUNENGA-ZILZTRJWSA-N. The full InChI is InChI=1S/C19H28O3/c1-11-13-9-15(20)12(2)14(11)5-7-18(3)16(21-18)6-8-19(4)17(10-13)22-19/h11,13-14,16-17H,2,5-10H2,1,3-4H3/t11-,13?,14?,16?,17?,18?,19?/m1/s1.
What are the key properties of (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one has a molecular weight of 304.43 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one is sourced from PubChem (CID 142891159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).