(2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol

C29H50O2 — CID 156727961

IUPAC(2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(O)cc2c(c1C)O[C@](C)(CC(C)(C)CC[C@H](C)CC(C)(C)CCC(C)C)CC2
InChIInChI=1S/C29H50O2/c1-20(2)11-14-27(6,7)18-21(3)12-15-28(8,9)19-29(10)16-13-24-17-25(30)22(4)23(5)26(24)31-29/h17,20-21,30H,11-16,18-19H2,1-10H3/t21-,29-/m0/s1
InChIKeySMDDOGXRNPUVRO-LGGPFLRQSA-N
MW430.72 g/mol
LogP8.78
Rot. Bonds10

About (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol

(2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol (PubChem CID 156727961) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name(2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
PubChem CID156727961
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(O)cc2c(c1C)O[C@](C)(CC(C)(C)CC[C@H](C)CC(C)(C)CCC(C)C)CC2
InChIInChI=1S/C29H50O2/c1-20(2)11-14-27(6,7)18-21(3)12-15-28(8,9)19-29(10)16-13-24-17-25(30)22(4)23(5)26(24)31-29/h17,20-21,30H,11-16,18-19H2,1-10H3/t21-,29-/m0/s1
InChIKeySMDDOGXRNPUVRO-LGGPFLRQSA-N
XLogP8.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol (CID 156727961) is (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol is Cc1c(O)cc2c(c1C)O[C@](C)(CC(C)(C)CC[C@H](C)CC(C)(C)CCC(C)C)CC2.
What is the InChIKey of (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?
The InChIKey is SMDDOGXRNPUVRO-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H50O2/c1-20(2)11-14-27(6,7)18-21(3)12-15-28(8,9)19-29(10)16-13-24-17-25(30)22(4)23(5)26(24)31-29/h17,20-21,30H,11-16,18-19H2,1-10H3/t21-,29-/m0/s1.
What are the key properties of (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?
(2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol has a molecular weight of 430.72 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-2,2,5,7,7,10-hexamethylundecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 156727961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).