(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane

C20H32O3 — CID 155727811

IUPAC(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
SMILESC=CCOC1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1
InChIInChI=1S/C20H32O3/c1-7-10-21-19(6)22-16-12-20-11-15(18(16,5)23-19)17(3,4)14(20)9-8-13(20)2/h7,13-16H,1,8-12H2,2-6H3/t13-,14+,15-,16+,18-,19?,20-/m1/s1
InChIKeyOFIWHWHTKQYUMY-VZJFSRKOSA-N
MW320.47 g/mol
LogP4.52
Rot. Bonds3

About (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane

(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane (PubChem CID 155727811) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane.

Molecular Properties

Compound Name(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
PubChem CID155727811
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
SMILESC=CCOC1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1
InChIInChI=1S/C20H32O3/c1-7-10-21-19(6)22-16-12-20-11-15(18(16,5)23-19)17(3,4)14(20)9-8-13(20)2/h7,13-16H,1,8-12H2,2-6H3/t13-,14+,15-,16+,18-,19?,20-/m1/s1
InChIKeyOFIWHWHTKQYUMY-VZJFSRKOSA-N
XLogP4.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The IUPAC name of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane (CID 155727811) is (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane.
What is the SMILES notation for (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The canonical SMILES for (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane is C=CCOC1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1.
What is the InChIKey of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The InChIKey is OFIWHWHTKQYUMY-VZJFSRKOSA-N. The full InChI is InChI=1S/C20H32O3/c1-7-10-21-19(6)22-16-12-20-11-15(18(16,5)23-19)17(3,4)14(20)9-8-13(20)2/h7,13-16H,1,8-12H2,2-6H3/t13-,14+,15-,16+,18-,19?,20-/m1/s1.
What are the key properties of (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane has a molecular weight of 320.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane is sourced from PubChem (CID 155727811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).