(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene

C20H28O — CID 52937074

IUPAC(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene
SMILESCC(C)c1ccc2c3c1CC[C@H]1C(C)(C)CCC[C@]31CO2
InChIInChI=1S/C20H28O/c1-13(2)14-6-8-16-18-15(14)7-9-17-19(3,4)10-5-11-20(17,18)12-21-16/h6,8,13,17H,5,7,9-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyXNNWEJWWBGSSMR-FXAWDEMLSA-N
MW284.44 g/mol
LogP5.21
Rot. Bonds1

About (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene

(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene (PubChem CID 52937074) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene.

Molecular Properties

Compound Name(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene
PubChem CID52937074
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene
SMILESCC(C)c1ccc2c3c1CC[C@H]1C(C)(C)CCC[C@]31CO2
InChIInChI=1S/C20H28O/c1-13(2)14-6-8-16-18-15(14)7-9-17-19(3,4)10-5-11-20(17,18)12-21-16/h6,8,13,17H,5,7,9-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyXNNWEJWWBGSSMR-FXAWDEMLSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene?
The IUPAC name of (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene (CID 52937074) is (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene.
What is the SMILES notation for (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene?
The canonical SMILES for (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene is CC(C)c1ccc2c3c1CC[C@H]1C(C)(C)CCC[C@]31CO2.
What is the InChIKey of (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene?
The InChIKey is XNNWEJWWBGSSMR-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H28O/c1-13(2)14-6-8-16-18-15(14)7-9-17-19(3,4)10-5-11-20(17,18)12-21-16/h6,8,13,17H,5,7,9-12H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene?
(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene has a molecular weight of 284.44 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene is sourced from PubChem (CID 52937074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).