(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid

C14H22O5 — CID 139583529

IUPAC(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid
SMILESCC(C)[C@H]1CC[C@](O)(CO)[C@@H]2OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C14H22O5/c1-8(2)10-3-4-14(18,7-15)12-11(10)5-9(6-19-12)13(16)17/h5,8,10-12,15,18H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,14+/m1/s1
InChIKeyPIOOXQKLTYQUAP-BYNQJWBRSA-N
MW270.32 g/mol
LogP0.80
Rot. Bonds3

About (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid

(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid (PubChem CID 139583529) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid
PubChem CID139583529
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid
SMILESCC(C)[C@H]1CC[C@](O)(CO)[C@@H]2OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C14H22O5/c1-8(2)10-3-4-14(18,7-15)12-11(10)5-9(6-19-12)13(16)17/h5,8,10-12,15,18H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,14+/m1/s1
InChIKeyPIOOXQKLTYQUAP-BYNQJWBRSA-N
XLogP0.80
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid?
The IUPAC name of (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid (CID 139583529) is (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid.
What is the SMILES notation for (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid?
The canonical SMILES for (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid is CC(C)[C@H]1CC[C@](O)(CO)[C@@H]2OCC(C(=O)O)=C[C@H]12.
What is the InChIKey of (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid?
The InChIKey is PIOOXQKLTYQUAP-BYNQJWBRSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(2)10-3-4-14(18,7-15)12-11(10)5-9(6-19-12)13(16)17/h5,8,10-12,15,18H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,14+/m1/s1.
What are the key properties of (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid?
(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid is sourced from PubChem (CID 139583529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).