(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one

C30H34O4 — CID 25068112

IUPAC(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)=CCC[C@]1(C)Oc2cc(O)c(C(=O)/C=C/c3ccccc3)c3c2[C@H]2C[C@](C)(CC[C@H]21)O3
InChIInChI=1S/C30H34O4/c1-19(2)9-8-15-30(4)22-14-16-29(3)18-21(22)26-25(33-30)17-24(32)27(28(26)34-29)23(31)13-12-20-10-6-5-7-11-20/h5-7,9-13,17,21-22,32H,8,14-16,18H2,1-4H3/b13-12+/t21-,22+,29-,30-/m0/s1
InChIKeyNKBUISMJNXPLNL-GMILYPCISA-N
MW458.60 g/mol
LogP7.22
Rot. Bonds6

About (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one (PubChem CID 25068112) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one
PubChem CID25068112
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)=CCC[C@]1(C)Oc2cc(O)c(C(=O)/C=C/c3ccccc3)c3c2[C@H]2C[C@](C)(CC[C@H]21)O3
InChIInChI=1S/C30H34O4/c1-19(2)9-8-15-30(4)22-14-16-29(3)18-21(22)26-25(33-30)17-24(32)27(28(26)34-29)23(31)13-12-20-10-6-5-7-11-20/h5-7,9-13,17,21-22,32H,8,14-16,18H2,1-4H3/b13-12+/t21-,22+,29-,30-/m0/s1
InChIKeyNKBUISMJNXPLNL-GMILYPCISA-N
XLogP7.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(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
[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
CID 100885303
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one
CID 71619524
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]ethanone
CID 102294970
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 162875840
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene
CID 10193233
(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one
CID 5315897
(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
CID 163081269

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one (CID 25068112) is (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one is CC(C)=CCC[C@]1(C)Oc2cc(O)c(C(=O)/C=C/c3ccccc3)c3c2[C@H]2C[C@](C)(CC[C@H]21)O3.
What is the InChIKey of (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NKBUISMJNXPLNL-GMILYPCISA-N. The full InChI is InChI=1S/C30H34O4/c1-19(2)9-8-15-30(4)22-14-16-29(3)18-21(22)26-25(33-30)17-24(32)27(28(26)34-29)23(31)13-12-20-10-6-5-7-11-20/h5-7,9-13,17,21-22,32H,8,14-16,18H2,1-4H3/b13-12+/t21-,22+,29-,30-/m0/s1.
What are the key properties of (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one has a molecular weight of 458.60 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 25068112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).