[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

C16H22O3 — CID 25420330

IUPAC[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@@H](C)[C@@]2(CO)CO[C@H](c3ccco3)[C@@H]1[C@@H]2C
InChIInChI=1S/C16H22O3/c1-10-7-11(2)16(8-17)9-19-15(14(10)12(16)3)13-5-4-6-18-13/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11-,12+,14+,15-,16-/m1/s1
InChIKeyCHMSWZYUZCXZFL-XVLPMQGWSA-N
MW262.35 g/mol
LogP3.18
Rot. Bonds2

About [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 25420330) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID25420330
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@@H](C)[C@@]2(CO)CO[C@H](c3ccco3)[C@@H]1[C@@H]2C
InChIInChI=1S/C16H22O3/c1-10-7-11(2)16(8-17)9-19-15(14(10)12(16)3)13-5-4-6-18-13/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11-,12+,14+,15-,16-/m1/s1
InChIKeyCHMSWZYUZCXZFL-XVLPMQGWSA-N
XLogP3.18
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 25420330) is [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CC1=C[C@@H](C)[C@@]2(CO)CO[C@H](c3ccco3)[C@@H]1[C@@H]2C.
What is the InChIKey of [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is CHMSWZYUZCXZFL-XVLPMQGWSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-7-11(2)16(8-17)9-19-15(14(10)12(16)3)13-5-4-6-18-13/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11-,12+,14+,15-,16-/m1/s1.
What are the key properties of [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 262.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 25420330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).