(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol

C20H18O5 — CID 177400461

IUPAC(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol
SMILESC=C(C)C1Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@]32O)O1
InChIInChI=1S/C20H18O5/c1-10(2)16-8-13-15(24-16)6-5-14-18(13)25-19-12-4-3-11(21)7-17(12)23-9-20(14,19)22/h3-7,16,19,21-22H,1,8-9H2,2H3/t16?,19-,20+/m0/s1
InChIKeyHMRUPQQCXBPLCF-KHMGXFTDSA-N
MW338.36 g/mol
LogP2.99
Rot. Bonds1

About (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol

(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol (PubChem CID 177400461) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol.

Molecular Properties

Compound Name(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol
PubChem CID177400461
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol
SMILESC=C(C)C1Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@]32O)O1
InChIInChI=1S/C20H18O5/c1-10(2)16-8-13-15(24-16)6-5-14-18(13)25-19-12-4-3-11(21)7-17(12)23-9-20(14,19)22/h3-7,16,19,21-22H,1,8-9H2,2H3/t16?,19-,20+/m0/s1
InChIKeyHMRUPQQCXBPLCF-KHMGXFTDSA-N
XLogP2.99
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol?
The IUPAC name of (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol (CID 177400461) is (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol.
What is the SMILES notation for (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol?
The canonical SMILES for (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol is C=C(C)C1Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@]32O)O1.
What is the InChIKey of (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol?
The InChIKey is HMRUPQQCXBPLCF-KHMGXFTDSA-N. The full InChI is InChI=1S/C20H18O5/c1-10(2)16-8-13-15(24-16)6-5-14-18(13)25-19-12-4-3-11(21)7-17(12)23-9-20(14,19)22/h3-7,16,19,21-22H,1,8-9H2,2H3/t16?,19-,20+/m0/s1.
What are the key properties of (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol?
(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol has a molecular weight of 338.36 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol is sourced from PubChem (CID 177400461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).