(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one

C14H22O5 — CID 155526814

IUPAC(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H](O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1
InChIInChI=1S/C14H22O5/c1-8(15)3-2-4-11-6-9-5-10(16)7-12(17)13(9)14(18)19-11/h8-11,15-17H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1
InChIKeyVAFJHMAUNASGIZ-UKKRHICBSA-N
MW270.32 g/mol
LogP1.44
Rot. Bonds4

About (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one

(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 155526814) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID155526814
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H](O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1
InChIInChI=1S/C14H22O5/c1-8(15)3-2-4-11-6-9-5-10(16)7-12(17)13(9)14(18)19-11/h8-11,15-17H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1
InChIKeyVAFJHMAUNASGIZ-UKKRHICBSA-N
XLogP1.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 155526814) is (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one is C[C@H](O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1.
What is the InChIKey of (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is VAFJHMAUNASGIZ-UKKRHICBSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(15)3-2-4-11-6-9-5-10(16)7-12(17)13(9)14(18)19-11/h8-11,15-17H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one?
(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 270.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 155526814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).