(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol

C15H22O3 — CID 10634434

IUPAC(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol
SMILESC=C1CO[C@]2(O)C[C@H](C)C3=C(CC(C)(C)C3)[C@]12O
InChIInChI=1S/C15H22O3/c1-9-5-14(16)15(17,10(2)8-18-14)12-7-13(3,4)6-11(9)12/h9,16-17H,2,5-8H2,1,3-4H3/t9-,14+,15+/m0/s1
InChIKeyYFDGLOPAKONGIU-TZTCFGBESA-N
MW250.34 g/mol
LogP2.15
Rot. Bonds

About (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol

(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol (PubChem CID 10634434) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol.

Molecular Properties

Compound Name(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol
PubChem CID10634434
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol
SMILESC=C1CO[C@]2(O)C[C@H](C)C3=C(CC(C)(C)C3)[C@]12O
InChIInChI=1S/C15H22O3/c1-9-5-14(16)15(17,10(2)8-18-14)12-7-13(3,4)6-11(9)12/h9,16-17H,2,5-8H2,1,3-4H3/t9-,14+,15+/m0/s1
InChIKeyYFDGLOPAKONGIU-TZTCFGBESA-N
XLogP2.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol?
The IUPAC name of (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol (CID 10634434) is (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol.
What is the SMILES notation for (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol?
The canonical SMILES for (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol is C=C1CO[C@]2(O)C[C@H](C)C3=C(CC(C)(C)C3)[C@]12O.
What is the InChIKey of (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol?
The InChIKey is YFDGLOPAKONGIU-TZTCFGBESA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-14(16)15(17,10(2)8-18-14)12-7-13(3,4)6-11(9)12/h9,16-17H,2,5-8H2,1,3-4H3/t9-,14+,15+/m0/s1.
What are the key properties of (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol?
(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol has a molecular weight of 250.34 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-3a,8b-diol is sourced from PubChem (CID 10634434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).