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

C14H22O2 — CID 6955037

IUPAC[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESC=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C14H22O2/c1-5-12-13-9(2)6-10(3)14(7-15,8-16-12)11(13)4/h5-6,10-13,15H,1,7-8H2,2-4H3/t10-,11-,12-,13+,14-/m0/s1
InChIKeyIWUQDBGHUILOGW-YHQUGGNUSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds2

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

[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (PubChem CID 6955037) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
PubChem CID6955037
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
SMILESC=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C14H22O2/c1-5-12-13-9(2)6-10(3)14(7-15,8-16-12)11(13)4/h5-6,10-13,15H,1,7-8H2,2-4H3/t10-,11-,12-,13+,14-/m0/s1
InChIKeyIWUQDBGHUILOGW-YHQUGGNUSA-N
XLogP2.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.40
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
[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 98134297
[(1R,4R,5R,8R,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 98134253
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-cyclohexylcarbamate
CID 3842529
[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 98134018
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-butylcarbamate
CID 3707716
(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The IUPAC name of [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol (CID 6955037) is [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol.
What is the SMILES notation for [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The canonical SMILES for [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@@H]2C.
What is the InChIKey of [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
The InChIKey is IWUQDBGHUILOGW-YHQUGGNUSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-12-13-9(2)6-10(3)14(7-15,8-16-12)11(13)4/h5-6,10-13,15H,1,7-8H2,2-4H3/t10-,11-,12-,13+,14-/m0/s1.
What are the key properties of [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol?
[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol has a molecular weight of 222.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol is sourced from PubChem (CID 6955037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).