(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one

C28H40O5 — CID 162876353

IUPAC(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one
SMILESCOc1cc(C)c(O)c(C[C@]2(C)[C@H]3CCC4=C(CCC(=O)OOC4(C)C)[C@]3(C)CC[C@@H]2C)c1
InChIInChI=1S/C28H40O5/c1-17-14-20(31-7)15-19(25(17)30)16-28(6)18(2)12-13-27(5)22-9-11-24(29)32-33-26(3,4)21(22)8-10-23(27)28/h14-15,18,23,30H,8-13,16H2,1-7H3/t18-,23-,27-,28-/m0/s1
InChIKeyZVDQLQRXHLAXOG-VBPQGDBQSA-N
MW456.62 g/mol
LogP6.45
Rot. Bonds3

About (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one

(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one (PubChem CID 162876353) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one.

Molecular Properties

Compound Name(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one
PubChem CID162876353
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one
SMILESCOc1cc(C)c(O)c(C[C@]2(C)[C@H]3CCC4=C(CCC(=O)OOC4(C)C)[C@]3(C)CC[C@@H]2C)c1
InChIInChI=1S/C28H40O5/c1-17-14-20(31-7)15-19(25(17)30)16-28(6)18(2)12-13-27(5)22-9-11-24(29)32-33-26(3,4)21(22)8-10-23(27)28/h14-15,18,23,30H,8-13,16H2,1-7H3/t18-,23-,27-,28-/m0/s1
InChIKeyZVDQLQRXHLAXOG-VBPQGDBQSA-N
XLogP6.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one?
The IUPAC name of (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one (CID 162876353) is (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one.
What is the SMILES notation for (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one?
The canonical SMILES for (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one is COc1cc(C)c(O)c(C[C@]2(C)[C@H]3CCC4=C(CCC(=O)OOC4(C)C)[C@]3(C)CC[C@@H]2C)c1.
What is the InChIKey of (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one?
The InChIKey is ZVDQLQRXHLAXOG-VBPQGDBQSA-N. The full InChI is InChI=1S/C28H40O5/c1-17-14-20(31-7)15-19(25(17)30)16-28(6)18(2)12-13-27(5)22-9-11-24(29)32-33-26(3,4)21(22)8-10-23(27)28/h14-15,18,23,30H,8-13,16H2,1-7H3/t18-,23-,27-,28-/m0/s1.
What are the key properties of (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one?
(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one has a molecular weight of 456.62 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one is sourced from PubChem (CID 162876353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).