(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione

C19H20O4 — CID 134951558

IUPAC(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
SMILESC=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C/[C@]34C=CC(=O)[C@]13O4)OC2=O
InChIInChI=1S/C19H20O4/c1-11(2)15-5-4-13-9-14(22-17(13)21)8-12(3)10-18-7-6-16(20)19(15,18)23-18/h6-7,9-10,14-15H,1,4-5,8H2,2-3H3/b12-10+/t14-,15-,18+,19+/m0/s1
InChIKeyWXBAGUKGTCPUCE-FRFFQFGBSA-N
MW312.37 g/mol
LogP2.81
Rot. Bonds1

About (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione

(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione (PubChem CID 134951558) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione.

Molecular Properties

Compound Name(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
PubChem CID134951558
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
SMILESC=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C/[C@]34C=CC(=O)[C@]13O4)OC2=O
InChIInChI=1S/C19H20O4/c1-11(2)15-5-4-13-9-14(22-17(13)21)8-12(3)10-18-7-6-16(20)19(15,18)23-18/h6-7,9-10,14-15H,1,4-5,8H2,2-3H3/b12-10+/t14-,15-,18+,19+/m0/s1
InChIKeyWXBAGUKGTCPUCE-FRFFQFGBSA-N
XLogP2.81
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione with MolForge

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Related Compounds

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CID 134148181
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CID 163196508
(1S,3R,9S,13S)-1-Methyl-9-(1-methylethenyl)-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
CID 21635775
Norcembrene 5
CID 21725162
Anthoptilide A
CID 21775679
Crassocolide N
CID 54764414

Frequently Asked Questions

What is the IUPAC name of (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione?
The IUPAC name of (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione (CID 134951558) is (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione.
What is the SMILES notation for (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione?
The canonical SMILES for (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione is C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C/[C@]34C=CC(=O)[C@]13O4)OC2=O.
What is the InChIKey of (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione?
The InChIKey is WXBAGUKGTCPUCE-FRFFQFGBSA-N. The full InChI is InChI=1S/C19H20O4/c1-11(2)15-5-4-13-9-14(22-17(13)21)8-12(3)10-18-7-6-16(20)19(15,18)23-18/h6-7,9-10,14-15H,1,4-5,8H2,2-3H3/b12-10+/t14-,15-,18+,19+/m0/s1.
What are the key properties of (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione?
(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione has a molecular weight of 312.37 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione is sourced from PubChem (CID 134951558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).