(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran

C14H24O3 — CID 86747421

IUPAC(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran
SMILESCCOC(C)O[C@@H]1OC=C(C)[C@H]2CC[C@H](C)[C@@H]12
InChIInChI=1S/C14H24O3/c1-5-15-11(4)17-14-13-9(2)6-7-12(13)10(3)8-16-14/h8-9,11-14H,5-7H2,1-4H3/t9-,11?,12+,13+,14-/m0/s1
InChIKeyKNFIVLSNVMINGL-GMVDIMSKSA-N
MW240.34 g/mol
LogP3.31
Rot. Bonds4

About (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran

(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran (PubChem CID 86747421) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran.

Molecular Properties

Compound Name(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran
PubChem CID86747421
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran
SMILESCCOC(C)O[C@@H]1OC=C(C)[C@H]2CC[C@H](C)[C@@H]12
InChIInChI=1S/C14H24O3/c1-5-15-11(4)17-14-13-9(2)6-7-12(13)10(3)8-16-14/h8-9,11-14H,5-7H2,1-4H3/t9-,11?,12+,13+,14-/m0/s1
InChIKeyKNFIVLSNVMINGL-GMVDIMSKSA-N
XLogP3.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
The IUPAC name of (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran (CID 86747421) is (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran.
What is the SMILES notation for (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
The canonical SMILES for (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran is CCOC(C)O[C@@H]1OC=C(C)[C@H]2CC[C@H](C)[C@@H]12.
What is the InChIKey of (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
The InChIKey is KNFIVLSNVMINGL-GMVDIMSKSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-15-11(4)17-14-13-9(2)6-7-12(13)10(3)8-16-14/h8-9,11-14H,5-7H2,1-4H3/t9-,11?,12+,13+,14-/m0/s1.
What are the key properties of (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran has a molecular weight of 240.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran is sourced from PubChem (CID 86747421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).