(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one

C26H28O4 — CID 102294975

IUPAC(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)cc3c2C2C[C@@](C)(CCC[C@@H]21)O3
InChIInChI=1S/C26H28O4/c1-25(2)18-10-7-13-26(3)15-17(18)22-21(29-26)14-20(28)23(24(22)30-25)19(27)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17-18,28H,7,10,13,15H2,1-3H3/b12-11+/t17?,18-,26+/m0/s1
InChIKeyNEHQDCLGZLPXBX-QHGOOSBISA-N
MW404.51 g/mol
LogP5.88
Rot. Bonds3

About (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one (PubChem CID 102294975) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
PubChem CID102294975
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)cc3c2C2C[C@@](C)(CCC[C@@H]21)O3
InChIInChI=1S/C26H28O4/c1-25(2)18-10-7-13-26(3)15-17(18)22-21(29-26)14-20(28)23(24(22)30-25)19(27)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17-18,28H,7,10,13,15H2,1-3H3/b12-11+/t17?,18-,26+/m0/s1
InChIKeyNEHQDCLGZLPXBX-QHGOOSBISA-N
XLogP5.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one (CID 102294975) is (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one is CC1(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)cc3c2C2C[C@@](C)(CCC[C@@H]21)O3.
What is the InChIKey of (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NEHQDCLGZLPXBX-QHGOOSBISA-N. The full InChI is InChI=1S/C26H28O4/c1-25(2)18-10-7-13-26(3)15-17(18)22-21(29-26)14-20(28)23(24(22)30-25)19(27)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17-18,28H,7,10,13,15H2,1-3H3/b12-11+/t17?,18-,26+/m0/s1.
What are the key properties of (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one has a molecular weight of 404.51 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 102294975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).