(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene

C14H22O — CID 50936569

IUPAC(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene
SMILESC/C=C/[C@H]1OC[C@H]2[C@H](C)[C@@H]1C(C)=C[C@H]2C
InChIInChI=1S/C14H22O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h5-7,9,11-14H,8H2,1-4H3/b6-5+/t9-,11+,12-,13-,14+/m1/s1
InChIKeyKZCLQQNWIIUXOP-ALZBSJSLSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds1

About (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene

(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 50936569) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID50936569
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene
SMILESC/C=C/[C@H]1OC[C@H]2[C@H](C)[C@@H]1C(C)=C[C@H]2C
InChIInChI=1S/C14H22O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h5-7,9,11-14H,8H2,1-4H3/b6-5+/t9-,11+,12-,13-,14+/m1/s1
InChIKeyKZCLQQNWIIUXOP-ALZBSJSLSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40595801
(1S,4R,5S,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6546148
(1R,4R,5R,8S,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 929061
(1S,4R,5S,8R,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 2311881
(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40524789
4-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 50935496
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 44891281
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 11880257
N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
CID 50897987
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
CID 928921
3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridine
CID 3110823

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene (CID 50936569) is (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene is C/C=C/[C@H]1OC[C@H]2[C@H](C)[C@@H]1C(C)=C[C@H]2C.
What is the InChIKey of (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is KZCLQQNWIIUXOP-ALZBSJSLSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h5-7,9,11-14H,8H2,1-4H3/b6-5+/t9-,11+,12-,13-,14+/m1/s1.
What are the key properties of (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 206.33 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 50936569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).