(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole

C20H30O2 — CID 59721604

IUPAC(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
SMILESC=C1C#CCC(C)CC[C@@H]2OC(C)(C)O[C@@H]2/C=C/C[C@H](C)C1
InChIInChI=1S/C20H30O2/c1-15-8-6-9-16(2)14-17(3)10-7-11-18-19(13-12-15)22-20(4,5)21-18/h7,11,15,17-19H,2,8,10,12-14H2,1,3-5H3/b11-7+/t15?,17-,18+,19-/m0/s1
InChIKeyYWCRNTIZRDSNNA-YIBPHWGOSA-N
MW302.46 g/mol
LogP4.86
Rot. Bonds

About (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole

(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole (PubChem CID 59721604) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
PubChem CID59721604
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
SMILESC=C1C#CCC(C)CC[C@@H]2OC(C)(C)O[C@@H]2/C=C/C[C@H](C)C1
InChIInChI=1S/C20H30O2/c1-15-8-6-9-16(2)14-17(3)10-7-11-18-19(13-12-15)22-20(4,5)21-18/h7,11,15,17-19H,2,8,10,12-14H2,1,3-5H3/b11-7+/t15?,17-,18+,19-/m0/s1
InChIKeyYWCRNTIZRDSNNA-YIBPHWGOSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole?
The IUPAC name of (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole (CID 59721604) is (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole.
What is the SMILES notation for (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole?
The canonical SMILES for (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole is C=C1C#CCC(C)CC[C@@H]2OC(C)(C)O[C@@H]2/C=C/C[C@H](C)C1.
What is the InChIKey of (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole?
The InChIKey is YWCRNTIZRDSNNA-YIBPHWGOSA-N. The full InChI is InChI=1S/C20H30O2/c1-15-8-6-9-16(2)14-17(3)10-7-11-18-19(13-12-15)22-20(4,5)21-18/h7,11,15,17-19H,2,8,10,12-14H2,1,3-5H3/b11-7+/t15?,17-,18+,19-/m0/s1.
What are the key properties of (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole?
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole has a molecular weight of 302.46 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole is sourced from PubChem (CID 59721604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).