[3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid

C23H29NO5 — CID 67697517

IUPAC[3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid
SMILESCC(CCc1cccc(NC(=O)O)c1)Cc1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C23H29NO5/c1-15(11-12-16-7-6-8-17(14-16)24-23(27)28)13-19-21(25)18-9-4-2-3-5-10-20(18)29-22(19)26/h6-8,14-15,24-25H,2-5,9-13H2,1H3,(H,27,28)
InChIKeyMWXWHBSFJSHMDO-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.91
Rot. Bonds6

About [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid

[3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid (PubChem CID 67697517) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid
PubChem CID67697517
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid
SMILESCC(CCc1cccc(NC(=O)O)c1)Cc1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C23H29NO5/c1-15(11-12-16-7-6-8-17(14-16)24-23(27)28)13-19-21(25)18-9-4-2-3-5-10-20(18)29-22(19)26/h6-8,14-15,24-25H,2-5,9-13H2,1H3,(H,27,28)
InChIKeyMWXWHBSFJSHMDO-UHFFFAOYSA-N
XLogP4.91
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-(2-acetamidoethyl)phenyl]carbamic acid
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CID 67713467
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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid?
The IUPAC name of [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid (CID 67697517) is [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid?
The canonical SMILES for [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid is CC(CCc1cccc(NC(=O)O)c1)Cc1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid?
The InChIKey is MWXWHBSFJSHMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-15(11-12-16-7-6-8-17(14-16)24-23(27)28)13-19-21(25)18-9-4-2-3-5-10-20(18)29-22(19)26/h6-8,14-15,24-25H,2-5,9-13H2,1H3,(H,27,28).
What are the key properties of [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid?
[3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid has a molecular weight of 399.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]carbamic acid is sourced from PubChem (CID 67697517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).