calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

C29H52CaO2 — CID 173034485

IUPACcalcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.[Ca+2].[H-].[H-]
InChIInChI=1S/C29H50O2.Ca.2H/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;;;/h20-22,30H,9-19H2,1-8H3;;;/q;+2;2*-1/t21-,22-,29-;;;/m1.../s1
InChIKeyAWWANDKJEOUCCX-TXSQEWSBSA-N
MW472.81 g/mol
LogP8.68
Rot. Bonds12

About calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol (PubChem CID 173034485) has the molecular formula C29H52CaO2 and a molecular weight of 472.81 g/mol. Its IUPAC name is calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Namecalcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
PubChem CID173034485
Molecular FormulaC29H52CaO2
Molecular Weight472.81 g/mol
Exact Mass472.36
IUPAC Namecalcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.[Ca+2].[H-].[H-]
InChIInChI=1S/C29H50O2.Ca.2H/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;;;/h20-22,30H,9-19H2,1-8H3;;;/q;+2;2*-1/t21-,22-,29-;;;/m1.../s1
InChIKeyAWWANDKJEOUCCX-TXSQEWSBSA-N
XLogP8.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.81
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
2-(4,8-dimethyldodecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 20758468
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
2,5,7,8-tetramethyl-2-(5-methylhexyl)-3,4-dihydrochromen-6-ol
CID 58280984
decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 66664845
dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
2,5,7,8-tetramethyl-2-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-3,4-dihydrochromen-6-ol
CID 134876410
(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
CID 147729867
3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175492482

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?
The IUPAC name of calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol (CID 173034485) is calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol.
What is the SMILES notation for calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?
The canonical SMILES for calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?
The InChIKey is AWWANDKJEOUCCX-TXSQEWSBSA-N. The full InChI is InChI=1S/C29H50O2.Ca.2H/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;;;/h20-22,30H,9-19H2,1-8H3;;;/q;+2;2*-1/t21-,22-,29-;;;/m1.../s1.
What are the key properties of calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol has a molecular weight of 472.81 g/mol, XLogP of 8.68, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 173034485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).