3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol

C18H24O5 — CID 70999997

IUPAC3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol
SMILESCOC1=CC2OCC(CC3C=CC(OC)=C(O)C3)C(O)C2C=C1
InChIInChI=1S/C18H24O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-6,9,11-12,14,17-20H,7-8,10H2,1-2H3
InChIKeyPUSCAVHXINZJAV-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.46
Rot. Bonds4

About 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol

3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol (PubChem CID 70999997) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol.

Molecular Properties

Compound Name3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol
PubChem CID70999997
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol
SMILESCOC1=CC2OCC(CC3C=CC(OC)=C(O)C3)C(O)C2C=C1
InChIInChI=1S/C18H24O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-6,9,11-12,14,17-20H,7-8,10H2,1-2H3
InChIKeyPUSCAVHXINZJAV-UHFFFAOYSA-N
XLogP2.46
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol?
The IUPAC name of 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol (CID 70999997) is 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol.
What is the SMILES notation for 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol?
The canonical SMILES for 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol is COC1=CC2OCC(CC3C=CC(OC)=C(O)C3)C(O)C2C=C1.
What is the InChIKey of 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol?
The InChIKey is PUSCAVHXINZJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-6,9,11-12,14,17-20H,7-8,10H2,1-2H3.
What are the key properties of 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol?
3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol has a molecular weight of 320.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol is sourced from PubChem (CID 70999997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).