(3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

C20H28O3 — CID 132820021

IUPAC(3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
SMILESC=C1C2=CC[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12,15,17H,2,6,8-11H2,1,3-5H3/t12-,15+,17-,18+,19+,20-/m1/s1
InChIKeyRLGDFSBCUIFXDS-MIVADNKTSA-N
MW316.44 g/mol
LogP3.97
Rot. Bonds

About (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

(3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one (PubChem CID 132820021) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one.

Molecular Properties

Compound Name(3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
PubChem CID132820021
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
SMILESC=C1C2=CC[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12,15,17H,2,6,8-11H2,1,3-5H3/t12-,15+,17-,18+,19+,20-/m1/s1
InChIKeyRLGDFSBCUIFXDS-MIVADNKTSA-N
XLogP3.97
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The IUPAC name of (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one (CID 132820021) is (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one.
What is the SMILES notation for (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The canonical SMILES for (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one is C=C1C2=CC[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The InChIKey is RLGDFSBCUIFXDS-MIVADNKTSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12,15,17H,2,6,8-11H2,1,3-5H3/t12-,15+,17-,18+,19+,20-/m1/s1.
What are the key properties of (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
(3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,10S,13S,14R)-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one is sourced from PubChem (CID 132820021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).