(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one

C18H28O3 — CID 124910420

IUPAC(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one
SMILESC[C@@]12CCC[C@]13CC[C@H](O[C@H]1CCCCO1)[C@@]3(C)C(=O)C2
InChIInChI=1S/C18H28O3/c1-16-8-5-9-18(16)10-7-14(17(18,2)13(19)12-16)21-15-6-3-4-11-20-15/h14-15H,3-12H2,1-2H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeySSIYISSRFZYJJI-TXTZMMAHSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds2

About (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one

(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 124910420) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one
PubChem CID124910420
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one
SMILESC[C@@]12CCC[C@]13CC[C@H](O[C@H]1CCCCO1)[C@@]3(C)C(=O)C2
InChIInChI=1S/C18H28O3/c1-16-8-5-9-18(16)10-7-14(17(18,2)13(19)12-16)21-15-6-3-4-11-20-15/h14-15H,3-12H2,1-2H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeySSIYISSRFZYJJI-TXTZMMAHSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one (CID 124910420) is (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one is C[C@@]12CCC[C@]13CC[C@H](O[C@H]1CCCCO1)[C@@]3(C)C(=O)C2.
What is the InChIKey of (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is SSIYISSRFZYJJI-TXTZMMAHSA-N. The full InChI is InChI=1S/C18H28O3/c1-16-8-5-9-18(16)10-7-14(17(18,2)13(19)12-16)21-15-6-3-4-11-20-15/h14-15H,3-12H2,1-2H3/t14-,15-,16-,17+,18-/m0/s1.
What are the key properties of (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one?
(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 292.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 124910420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).