(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

C29H36O5 — CID 166464010

IUPAC(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESCC1(C)CCc2c(O)cc(/C=C/c3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)O4)cc2O1
InChIInChI=1S/C29H36O5/c1-27(2)10-8-20-21(30)13-18(15-23(20)33-27)7-6-17-12-19-16-24-28(3,4)25(32)9-11-29(24,5)34-26(19)22(31)14-17/h6-7,12-15,24-25,30-32H,8-11,16H2,1-5H3/b7-6+/t24-,25-,29-/m1/s1
InChIKeyZDNJECQLZCXDFY-WQRMQLLLSA-N
MW464.60 g/mol
LogP5.86
Rot. Bonds2

About (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (PubChem CID 166464010) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
PubChem CID166464010
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESCC1(C)CCc2c(O)cc(/C=C/c3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)O4)cc2O1
InChIInChI=1S/C29H36O5/c1-27(2)10-8-20-21(30)13-18(15-23(20)33-27)7-6-17-12-19-16-24-28(3,4)25(32)9-11-29(24,5)34-26(19)22(31)14-17/h6-7,12-15,24-25,30-32H,8-11,16H2,1-5H3/b7-6+/t24-,25-,29-/m1/s1
InChIKeyZDNJECQLZCXDFY-WQRMQLLLSA-N
XLogP5.86
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (CID 166464010) is (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.
What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is CC1(C)CCc2c(O)cc(/C=C/c3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)O4)cc2O1.
What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The InChIKey is ZDNJECQLZCXDFY-WQRMQLLLSA-N. The full InChI is InChI=1S/C29H36O5/c1-27(2)10-8-20-21(30)13-18(15-23(20)33-27)7-6-17-12-19-16-24-28(3,4)25(32)9-11-29(24,5)34-26(19)22(31)14-17/h6-7,12-15,24-25,30-32H,8-11,16H2,1-5H3/b7-6+/t24-,25-,29-/m1/s1.
What are the key properties of (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol has a molecular weight of 464.60 g/mol, XLogP of 5.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is sourced from PubChem (CID 166464010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).