(3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]

C19H32O4 — CID 90482618

IUPAC(3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]
SMILESCC1(CC[C@]2(C)C3(C[C@]4(C)CCC[C@@]42C)OCCO3)OCCO1
InChIInChI=1S/C19H32O4/c1-15-6-5-7-16(15,2)17(3,19(14-15)22-12-13-23-19)8-9-18(4)20-10-11-21-18/h5-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyZKQNWBZTSDWPIH-ULQDDVLXSA-N
MW324.46 g/mol
LogP3.88
Rot. Bonds3

About (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]

(3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane] (PubChem CID 90482618) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]
PubChem CID90482618
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]
SMILESCC1(CC[C@]2(C)C3(C[C@]4(C)CCC[C@@]42C)OCCO3)OCCO1
InChIInChI=1S/C19H32O4/c1-15-6-5-7-16(15,2)17(3,19(14-15)22-12-13-23-19)8-9-18(4)20-10-11-21-18/h5-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyZKQNWBZTSDWPIH-ULQDDVLXSA-N
XLogP3.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]?
The IUPAC name of (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane] (CID 90482618) is (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane].
What is the SMILES notation for (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]?
The canonical SMILES for (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane] is CC1(CC[C@]2(C)C3(C[C@]4(C)CCC[C@@]42C)OCCO3)OCCO1.
What is the InChIKey of (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]?
The InChIKey is ZKQNWBZTSDWPIH-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H32O4/c1-15-6-5-7-16(15,2)17(3,19(14-15)22-12-13-23-19)8-9-18(4)20-10-11-21-18/h5-14H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane]?
(3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane] has a molecular weight of 324.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-3a,6,6a-trimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,2,3,4-tetrahydropentalene-5,2'-1,3-dioxolane] is sourced from PubChem (CID 90482618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).