(1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol

C19H18O5 — CID 57391532

IUPAC(1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol
SMILESCC1(C)Oc2cc3c(cc2O1)[C@@H]1c2cccc(O)c2OC[C@]1(O)C3
InChIInChI=1S/C19H18O5/c1-18(2)23-14-6-10-8-19(21)9-22-17-11(4-3-5-13(17)20)16(19)12(10)7-15(14)24-18/h3-7,16,20-21H,8-9H2,1-2H3/t16-,19+/m0/s1
InChIKeyCZFXDTRQSTZYAV-QFBILLFUSA-N
MW326.35 g/mol
LogP2.71
Rot. Bonds

About (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol

(1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol (PubChem CID 57391532) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol.

Molecular Properties

Compound Name(1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol
PubChem CID57391532
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol
SMILESCC1(C)Oc2cc3c(cc2O1)[C@@H]1c2cccc(O)c2OC[C@]1(O)C3
InChIInChI=1S/C19H18O5/c1-18(2)23-14-6-10-8-19(21)9-22-17-11(4-3-5-13(17)20)16(19)12(10)7-15(14)24-18/h3-7,16,20-21H,8-9H2,1-2H3/t16-,19+/m0/s1
InChIKeyCZFXDTRQSTZYAV-QFBILLFUSA-N
XLogP2.71
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol?
The IUPAC name of (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol (CID 57391532) is (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol.
What is the SMILES notation for (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol?
The canonical SMILES for (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol is CC1(C)Oc2cc3c(cc2O1)[C@@H]1c2cccc(O)c2OC[C@]1(O)C3.
What is the InChIKey of (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol?
The InChIKey is CZFXDTRQSTZYAV-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18O5/c1-18(2)23-14-6-10-8-19(21)9-22-17-11(4-3-5-13(17)20)16(19)12(10)7-15(14)24-18/h3-7,16,20-21H,8-9H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol?
(1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol has a molecular weight of 326.35 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-6,6-dimethyl-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaene-12,16-diol is sourced from PubChem (CID 57391532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).