8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene

C33H56O3 — CID 101218978

IUPAC8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene
SMILESCCOC1CCc2c3c(c(C)c(C)c2O1)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC3
InChIInChI=1S/C33H56O3/c1-9-34-30-19-18-28-29-20-22-33(8,36-32(29)27(7)26(6)31(28)35-30)21-12-17-25(5)16-11-15-24(4)14-10-13-23(2)3/h23-25,30H,9-22H2,1-8H3/t24-,25-,30?,33?/m1/s1
InChIKeyVCKDAQDTERNDNV-AVVQPCBPSA-N
MW500.81 g/mol
LogP9.51
Rot. Bonds14

About 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene

8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene (PubChem CID 101218978) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene.

Molecular Properties

Compound Name8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene
PubChem CID101218978
Molecular FormulaC33H56O3
Molecular Weight500.81 g/mol
Exact Mass500.42
IUPAC Name8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene
SMILESCCOC1CCc2c3c(c(C)c(C)c2O1)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC3
InChIInChI=1S/C33H56O3/c1-9-34-30-19-18-28-29-20-22-33(8,36-32(29)27(7)26(6)31(28)35-30)21-12-17-25(5)16-11-15-24(4)14-10-13-23(2)3/h23-25,30H,9-22H2,1-8H3/t24-,25-,30?,33?/m1/s1
InChIKeyVCKDAQDTERNDNV-AVVQPCBPSA-N
XLogP9.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
CID 154968639
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
(2R)-5-[2-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]ethyl]-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 13343559
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene?
The IUPAC name of 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene (CID 101218978) is 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene.
What is the SMILES notation for 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene?
The canonical SMILES for 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene is CCOC1CCc2c3c(c(C)c(C)c2O1)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC3.
What is the InChIKey of 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene?
The InChIKey is VCKDAQDTERNDNV-AVVQPCBPSA-N. The full InChI is InChI=1S/C33H56O3/c1-9-34-30-19-18-28-29-20-22-33(8,36-32(29)27(7)26(6)31(28)35-30)21-12-17-25(5)16-11-15-24(4)14-10-13-23(2)3/h23-25,30H,9-22H2,1-8H3/t24-,25-,30?,33?/m1/s1.
What are the key properties of 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene?
8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene has a molecular weight of 500.81 g/mol, XLogP of 9.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromene is sourced from PubChem (CID 101218978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).