(4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane

C18H34O2 — CID 71009878

IUPAC(4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESCC[C@@]1(C[C@@H]2OC(C)(C)O[C@@H]2C)[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H34O2/c1-8-18(13(4)9-10-15(18)12(2)3)11-16-14(5)19-17(6,7)20-16/h12-16H,8-11H2,1-7H3/t13-,14-,15+,16+,18-/m1/s1
InChIKeySYMGAWLQKZEAMX-KCYAQADSSA-N
MW282.47 g/mol
LogP5.01
Rot. Bonds4

About (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane

(4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 71009878) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID71009878
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
SMILESCC[C@@]1(C[C@@H]2OC(C)(C)O[C@@H]2C)[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H34O2/c1-8-18(13(4)9-10-15(18)12(2)3)11-16-14(5)19-17(6,7)20-16/h12-16H,8-11H2,1-7H3/t13-,14-,15+,16+,18-/m1/s1
InChIKeySYMGAWLQKZEAMX-KCYAQADSSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane (CID 71009878) is (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane is CC[C@@]1(C[C@@H]2OC(C)(C)O[C@@H]2C)[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is SYMGAWLQKZEAMX-KCYAQADSSA-N. The full InChI is InChI=1S/C18H34O2/c1-8-18(13(4)9-10-15(18)12(2)3)11-16-14(5)19-17(6,7)20-16/h12-16H,8-11H2,1-7H3/t13-,14-,15+,16+,18-/m1/s1.
What are the key properties of (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane?
(4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 282.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(1R,2R,5S)-1-ethyl-2-methyl-5-propan-2-ylcyclopentyl]methyl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 71009878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).