(7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane

C21H34 — CID 101483796

IUPAC(7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane
SMILESC1CCC2(C1)CC[C@]1(CC[C@]3(CCC4(CCCC4)C3)C1)C2
InChIInChI=1S/C21H34/c1-2-6-18(5-1)9-11-20(15-18)13-14-21(17-20)12-10-19(16-21)7-3-4-8-19/h1-17H2/t20-,21-/m0/s1
InChIKeyRWZAFQLMGOHDKN-SFTDATJTSA-N
MW286.50 g/mol
LogP6.63
Rot. Bonds

About (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane

(7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane (PubChem CID 101483796) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane.

Molecular Properties

Compound Name(7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane
PubChem CID101483796
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane
SMILESC1CCC2(C1)CC[C@]1(CC[C@]3(CCC4(CCCC4)C3)C1)C2
InChIInChI=1S/C21H34/c1-2-6-18(5-1)9-11-20(15-18)13-14-21(17-20)12-10-19(16-21)7-3-4-8-19/h1-17H2/t20-,21-/m0/s1
InChIKeyRWZAFQLMGOHDKN-SFTDATJTSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane?
The IUPAC name of (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane (CID 101483796) is (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane.
What is the SMILES notation for (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane?
The canonical SMILES for (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane is C1CCC2(C1)CC[C@]1(CC[C@]3(CCC4(CCCC4)C3)C1)C2.
What is the InChIKey of (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane?
The InChIKey is RWZAFQLMGOHDKN-SFTDATJTSA-N. The full InChI is InChI=1S/C21H34/c1-2-6-18(5-1)9-11-20(15-18)13-14-21(17-20)12-10-19(16-21)7-3-4-8-19/h1-17H2/t20-,21-/m0/s1.
What are the key properties of (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane?
(7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane has a molecular weight of 286.50 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-tetraspiro[4.1.1.1.411.29.27.25]henicosane is sourced from PubChem (CID 101483796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).