(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol

C27H34O6 — CID 162980102

IUPAC(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol
SMILESCOc1c(O)c(O)cc2c1C=C[C@@H]1[C@H](O)C[C@@H](CCc3ccc(O)c(CCC(C)C)c3)O[C@H]21
InChIInChI=1S/C27H34O6/c1-15(2)4-7-17-12-16(6-11-22(17)28)5-8-18-13-23(29)20-10-9-19-21(26(20)33-18)14-24(30)25(31)27(19)32-3/h6,9-12,14-15,18,20,23,26,28-31H,4-5,7-8,13H2,1-3H3/t18-,20-,23-,26+/m1/s1
InChIKeyCJZULQRGPKBCAY-SNMOHMLRSA-N
MW454.56 g/mol
LogP4.87
Rot. Bonds7

About (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol

(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol (PubChem CID 162980102) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol.

Molecular Properties

Compound Name(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol
PubChem CID162980102
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol
SMILESCOc1c(O)c(O)cc2c1C=C[C@@H]1[C@H](O)C[C@@H](CCc3ccc(O)c(CCC(C)C)c3)O[C@H]21
InChIInChI=1S/C27H34O6/c1-15(2)4-7-17-12-16(6-11-22(17)28)5-8-18-13-23(29)20-10-9-19-21(26(20)33-18)14-24(30)25(31)27(19)32-3/h6,9-12,14-15,18,20,23,26,28-31H,4-5,7-8,13H2,1-3H3/t18-,20-,23-,26+/m1/s1
InChIKeyCJZULQRGPKBCAY-SNMOHMLRSA-N
XLogP4.87
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol?
The IUPAC name of (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol (CID 162980102) is (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol.
What is the SMILES notation for (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol?
The canonical SMILES for (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol is COc1c(O)c(O)cc2c1C=C[C@@H]1[C@H](O)C[C@@H](CCc3ccc(O)c(CCC(C)C)c3)O[C@H]21.
What is the InChIKey of (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol?
The InChIKey is CJZULQRGPKBCAY-SNMOHMLRSA-N. The full InChI is InChI=1S/C27H34O6/c1-15(2)4-7-17-12-16(6-11-22(17)28)5-8-18-13-23(29)20-10-9-19-21(26(20)33-18)14-24(30)25(31)27(19)32-3/h6,9-12,14-15,18,20,23,26,28-31H,4-5,7-8,13H2,1-3H3/t18-,20-,23-,26+/m1/s1.
What are the key properties of (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol?
(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol has a molecular weight of 454.56 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol is sourced from PubChem (CID 162980102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).