(2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol

C16H28O4 — CID 101485988

IUPAC(2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol
SMILESC=CC[C@H](O)C[C@H]1C[C@H](C[C@@H](O)CC=C)OC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-5-7-12(17)9-14-11-15(10-13(18)8-6-2)20-16(3,4)19-14/h5-6,12-15,17-18H,1-2,7-11H2,3-4H3/t12-,13-,14-,15-/m0/s1
InChIKeySRGWBOPNLZAACK-AJNGGQMLSA-N
MW284.40 g/mol
LogP2.55
Rot. Bonds8

About (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol

(2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol (PubChem CID 101485988) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol
PubChem CID101485988
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol
SMILESC=CC[C@H](O)C[C@H]1C[C@H](C[C@@H](O)CC=C)OC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-5-7-12(17)9-14-11-15(10-13(18)8-6-2)20-16(3,4)19-14/h5-6,12-15,17-18H,1-2,7-11H2,3-4H3/t12-,13-,14-,15-/m0/s1
InChIKeySRGWBOPNLZAACK-AJNGGQMLSA-N
XLogP2.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The IUPAC name of (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol (CID 101485988) is (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol is C=CC[C@H](O)C[C@H]1C[C@H](C[C@@H](O)CC=C)OC(C)(C)O1.
What is the InChIKey of (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The InChIKey is SRGWBOPNLZAACK-AJNGGQMLSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-12(17)9-14-11-15(10-13(18)8-6-2)20-16(3,4)19-14/h5-6,12-15,17-18H,1-2,7-11H2,3-4H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
(2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol has a molecular weight of 284.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S,6S)-6-[(2S)-2-hydroxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 101485988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).