(1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol

C21H29ClO2 — CID 102293082

IUPAC(1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol
SMILESC[C@H]1CC[C@H]2C(C)(C)CCC[C@@]23Oc2ccc(O)c(Cl)c2C[C@]13C
InChIInChI=1S/C21H29ClO2/c1-13-6-9-17-19(2,3)10-5-11-21(17)20(13,4)12-14-16(24-21)8-7-15(23)18(14)22/h7-8,13,17,23H,5-6,9-12H2,1-4H3/t13-,17-,20+,21+/m0/s1
InChIKeyWTHNHDFNKOVPBI-VNTYHLNVSA-N
MW348.91 g/mol
LogP5.98
Rot. Bonds

About (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol

(1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol (PubChem CID 102293082) has the molecular formula C21H29ClO2 and a molecular weight of 348.91 g/mol. Its IUPAC name is (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol.

Molecular Properties

Compound Name(1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol
PubChem CID102293082
Molecular FormulaC21H29ClO2
Molecular Weight348.91 g/mol
Exact Mass348.19
IUPAC Name(1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol
SMILESC[C@H]1CC[C@H]2C(C)(C)CCC[C@@]23Oc2ccc(O)c(Cl)c2C[C@]13C
InChIInChI=1S/C21H29ClO2/c1-13-6-9-17-19(2,3)10-5-11-21(17)20(13,4)12-14-16(24-21)8-7-15(23)18(14)22/h7-8,13,17,23H,5-6,9-12H2,1-4H3/t13-,17-,20+,21+/m0/s1
InChIKeyWTHNHDFNKOVPBI-VNTYHLNVSA-N
XLogP5.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol?
The IUPAC name of (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol (CID 102293082) is (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol.
What is the SMILES notation for (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol?
The canonical SMILES for (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol is C[C@H]1CC[C@H]2C(C)(C)CCC[C@@]23Oc2ccc(O)c(Cl)c2C[C@]13C.
What is the InChIKey of (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol?
The InChIKey is WTHNHDFNKOVPBI-VNTYHLNVSA-N. The full InChI is InChI=1S/C21H29ClO2/c1-13-6-9-17-19(2,3)10-5-11-21(17)20(13,4)12-14-16(24-21)8-7-15(23)18(14)22/h7-8,13,17,23H,5-6,9-12H2,1-4H3/t13-,17-,20+,21+/m0/s1.
What are the key properties of (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol?
(1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol has a molecular weight of 348.91 g/mol, XLogP of 5.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,14S)-7-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol is sourced from PubChem (CID 102293082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).