(2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol

C35H58O2 — CID 169097579

About (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol

(2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol (PubChem CID 169097579) has the molecular formula C35H58O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol.

Molecular Properties

• Compound Name: (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol
• PubChem CID: 169097579
• Molecular Formula: C35H58O2
• Molecular Weight: 510.85 g/mol
• Exact Mass: 510.44
• IUPAC Name: (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol
• SMILES: C=CCC1(CC=C)Cc2c(C)c(O)c(C)c(C)c2O[C@@]1(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
• InChI: InChI=1S/C35H58O2/c1-11-21-35(22-12-2)24-31-30(9)32(36)28(7)29(8)33(31)37-34(35,10)23-15-20-27(6)19-14-18-26(5)17-13-16-25(3)4/h11-12,25-27,36H,1-2,13-24H2,3-10H3/t26-,27+,34-/m0/s1
• InChIKey: BDFVHRAPMSUDPG-MZXMJASYSA-N
• XLogP: 10.59
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol?

The IUPAC name of (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol (CID 169097579) is (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol.

What is the SMILES notation for (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol?

The canonical SMILES for (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol is C=CCC1(CC=C)Cc2c(C)c(O)c(C)c(C)c2O[C@@]1(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C.

What is the InChIKey of (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol?

The InChIKey is BDFVHRAPMSUDPG-MZXMJASYSA-N. The full InChI is InChI=1S/C35H58O2/c1-11-21-35(22-12-2)24-31-30(9)32(36)28(7)29(8)33(31)37-34(35,10)23-15-20-27(6)19-14-18-26(5)17-13-16-25(3)4/h11-12,25-27,36H,1-2,13-24H2,3-10H3/t26-,27+,34-/m0/s1.

What are the key properties of (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol?

(2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol has a molecular weight of 510.85 g/mol, XLogP of 10.59, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5,7,8-tetramethyl-3,3-bis(prop-2-enyl)-2-[(4R,8S)-4,8,12-trimethyltridecyl]-4H-chromen-6-ol is sourced from PubChem (CID 169097579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).