6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol

C28H44O4 — CID 10527282

IUPAC6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol
SMILESCCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(c3ccc(CO)c(CO)c3)=CCC[C@]12C
InChIInChI=1S/C28H44O4/c1-5-28(31,6-2)15-8-16-32-20(3)25-12-13-26-24(9-7-14-27(25,26)4)21-10-11-22(18-29)23(17-21)19-30/h9-11,17,20,25-26,29-31H,5-8,12-16,18-19H2,1-4H3/t20-,25-,26+,27-/m1/s1
InChIKeyKXEBNHDSCXBBIG-YBJJANMISA-N
MW444.66 g/mol
LogP5.62
Rot. Bonds11

About 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol

6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol (PubChem CID 10527282) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol.

Molecular Properties

Compound Name6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol
PubChem CID10527282
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol
SMILESCCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(c3ccc(CO)c(CO)c3)=CCC[C@]12C
InChIInChI=1S/C28H44O4/c1-5-28(31,6-2)15-8-16-32-20(3)25-12-13-26-24(9-7-14-27(25,26)4)21-10-11-22(18-29)23(17-21)19-30/h9-11,17,20,25-26,29-31H,5-8,12-16,18-19H2,1-4H3/t20-,25-,26+,27-/m1/s1
InChIKeyKXEBNHDSCXBBIG-YBJJANMISA-N
XLogP5.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol?
The IUPAC name of 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol (CID 10527282) is 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol.
What is the SMILES notation for 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol?
The canonical SMILES for 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol is CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(c3ccc(CO)c(CO)c3)=CCC[C@]12C.
What is the InChIKey of 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol?
The InChIKey is KXEBNHDSCXBBIG-YBJJANMISA-N. The full InChI is InChI=1S/C28H44O4/c1-5-28(31,6-2)15-8-16-32-20(3)25-12-13-26-24(9-7-14-27(25,26)4)21-10-11-22(18-29)23(17-21)19-30/h9-11,17,20,25-26,29-31H,5-8,12-16,18-19H2,1-4H3/t20-,25-,26+,27-/m1/s1.
What are the key properties of 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol?
6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol has a molecular weight of 444.66 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[(1S,3aR,7aS)-4-[3,4-bis(hydroxymethyl)phenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethoxy]-3-ethylhexan-3-ol is sourced from PubChem (CID 10527282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).