(3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane

C18H34O2 — CID 144962550

IUPAC(3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane
SMILESCC.C[C@@H]1CC[C@@H]2C1C[C@H]1OC(C)(C)O[C@@]1(C)C2(C)C
InChIInChI=1S/C16H28O2.C2H6/c1-10-7-8-12-11(10)9-13-16(6,14(12,2)3)18-15(4,5)17-13;1-2/h10-13H,7-9H2,1-6H3;1-2H3/t10-,11?,12-,13-,16-;/m1./s1
InChIKeyLDVGEUDHMYFLMQ-BBCBBOMYSA-N
MW282.47 g/mol
LogP5.01
Rot. Bonds

About (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane

(3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane (PubChem CID 144962550) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane.

Molecular Properties

Compound Name(3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane
PubChem CID144962550
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane
SMILESCC.C[C@@H]1CC[C@@H]2C1C[C@H]1OC(C)(C)O[C@@]1(C)C2(C)C
InChIInChI=1S/C16H28O2.C2H6/c1-10-7-8-12-11(10)9-13-16(6,14(12,2)3)18-15(4,5)17-13;1-2/h10-13H,7-9H2,1-6H3;1-2H3/t10-,11?,12-,13-,16-;/m1./s1
InChIKeyLDVGEUDHMYFLMQ-BBCBBOMYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane?
The IUPAC name of (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane (CID 144962550) is (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane.
What is the SMILES notation for (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane?
The canonical SMILES for (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane is CC.C[C@@H]1CC[C@@H]2C1C[C@H]1OC(C)(C)O[C@@]1(C)C2(C)C.
What is the InChIKey of (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane?
The InChIKey is LDVGEUDHMYFLMQ-BBCBBOMYSA-N. The full InChI is InChI=1S/C16H28O2.C2H6/c1-10-7-8-12-11(10)9-13-16(6,14(12,2)3)18-15(4,5)17-13;1-2/h10-13H,7-9H2,1-6H3;1-2H3/t10-,11?,12-,13-,16-;/m1./s1.
What are the key properties of (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane?
(3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane has a molecular weight of 282.47 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,7R,8aR)-2,2,3a,4,4,7-hexamethyl-5,6,7,7a,8,8a-hexahydro-4aH-indeno[5,6-d][1,3]dioxole;ethane is sourced from PubChem (CID 144962550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).