(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol

C14H26O4 — CID 10912204

IUPAC(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol
SMILESCC1(C)CCC[C@]2(C)O[C@@](C)([C@@H](O)CO)C[C@H]2O1
InChIInChI=1S/C14H26O4/c1-12(2)6-5-7-13(3)11(17-12)8-14(4,18-13)10(16)9-15/h10-11,15-16H,5-9H2,1-4H3/t10-,11+,13-,14+/m0/s1
InChIKeyUAGPGFRPQNGMIJ-UZGDPCLZSA-N
MW258.36 g/mol
LogP1.62
Rot. Bonds2

About (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol

(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol (PubChem CID 10912204) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol
PubChem CID10912204
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol
SMILESCC1(C)CCC[C@]2(C)O[C@@](C)([C@@H](O)CO)C[C@H]2O1
InChIInChI=1S/C14H26O4/c1-12(2)6-5-7-13(3)11(17-12)8-14(4,18-13)10(16)9-15/h10-11,15-16H,5-9H2,1-4H3/t10-,11+,13-,14+/m0/s1
InChIKeyUAGPGFRPQNGMIJ-UZGDPCLZSA-N
XLogP1.62
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol (CID 10912204) is (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol is CC1(C)CCC[C@]2(C)O[C@@](C)([C@@H](O)CO)C[C@H]2O1.
What is the InChIKey of (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol?
The InChIKey is UAGPGFRPQNGMIJ-UZGDPCLZSA-N. The full InChI is InChI=1S/C14H26O4/c1-12(2)6-5-7-13(3)11(17-12)8-14(4,18-13)10(16)9-15/h10-11,15-16H,5-9H2,1-4H3/t10-,11+,13-,14+/m0/s1.
What are the key properties of (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol?
(1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol has a molecular weight of 258.36 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3aR,8aS)-2,5,5,8a-tetramethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10912204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).