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

C13H22O2 — CID 98134297

IUPAC[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@@H](C)[C@@]2(CO)CO[C@H](C)[C@H]1[C@@H]2C
InChIInChI=1S/C13H22O2/c1-8-5-9(2)13(6-14)7-15-11(4)12(8)10(13)3/h5,9-12,14H,6-7H2,1-4H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyXECHVXPHGHIOKX-NZEXEKPDSA-N
MW210.32 g/mol
LogP2.23
Rot. Bonds1

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

[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 98134297) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID98134297
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESCC1=C[C@@H](C)[C@@]2(CO)CO[C@H](C)[C@H]1[C@@H]2C
InChIInChI=1S/C13H22O2/c1-8-5-9(2)13(6-14)7-15-11(4)12(8)10(13)3/h5,9-12,14H,6-7H2,1-4H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyXECHVXPHGHIOKX-NZEXEKPDSA-N
XLogP2.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S,5S,8R,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6544665
[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6955037
(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 4518414
2-[(1R,2S,5R,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929054
2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 98047671
2-[(1S,2R,5R,6S,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124719168
[(1S,4S,5S,8R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6575134
[(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
[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 124776052
[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 2855599
[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 50903415
[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
CID 50897971

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 98134297) is [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is CC1=C[C@@H](C)[C@@]2(CO)CO[C@H](C)[C@H]1[C@@H]2C.
What is the InChIKey of [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is XECHVXPHGHIOKX-NZEXEKPDSA-N. The full InChI is InChI=1S/C13H22O2/c1-8-5-9(2)13(6-14)7-15-11(4)12(8)10(13)3/h5,9-12,14H,6-7H2,1-4H3/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 210.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 98134297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).