(1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane

C18H20O — CID 124525561

IUPAC(1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane
SMILESCC(C)=C1[C@@H]2C3C4C5C3[C@@H]1C13OC21C4C(=C(C)C)[C@@H]53
InChIInChI=1S/C18H20O/c1-5(2)7-13-9-10-12-11(9)15-8(6(3)4)16(12)18(14(7)10)17(13,15)19-18/h9-16H,1-4H3/t9?,10?,11?,12?,13-,14-,15+,16?,17?,18?/m1/s1
InChIKeyCJXJODFGKUQNAV-OOSQZMIPSA-N
MW252.36 g/mol
LogP3.18
Rot. Bonds

About (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane

(1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane (PubChem CID 124525561) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane.

Molecular Properties

Compound Name(1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane
PubChem CID124525561
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name(1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane
SMILESCC(C)=C1[C@@H]2C3C4C5C3[C@@H]1C13OC21C4C(=C(C)C)[C@@H]53
InChIInChI=1S/C18H20O/c1-5(2)7-13-9-10-12-11(9)15-8(6(3)4)16(12)18(14(7)10)17(13,15)19-18/h9-16H,1-4H3/t9?,10?,11?,12?,13-,14-,15+,16?,17?,18?/m1/s1
InChIKeyCJXJODFGKUQNAV-OOSQZMIPSA-N
XLogP3.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane with MolForge

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Related Compounds

(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene
CID 125033141
(1R,4S)-7-propan-2-ylidene-2,3-dioxabicyclo[2.2.1]heptane
CID 102481953
7-propan-2-ylidenebicyclo[2.2.1]heptane
CID 11073488
methyl (1S,2R,5R,6R,7R,10R)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 98558331
methyl (1S,2R,5S,6S,7S,10S)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 125028611
(1R,2R,6R,7R)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane
CID 98477758
7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-diol
CID 130144952
1-ethyl-2-methyl-3-propan-2-ylidenecyclopropane
CID 57308764
(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 87491240
(1R,2R,3R,4R,5S,6R,7S,8S,9S,10S)-6,10-dimethylpentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-diol
CID 124807375
[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate
CID 45033651
(1R,3R,5R,7R)-4,8-di(propan-2-ylidene)tricyclo[3.3.0.03,7]octan-2-ol
CID 10081648

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane?
The IUPAC name of (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane (CID 124525561) is (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane.
What is the SMILES notation for (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane?
The canonical SMILES for (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane is CC(C)=C1[C@@H]2C3C4C5C3[C@@H]1C13OC21C4C(=C(C)C)[C@@H]53.
What is the InChIKey of (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane?
The InChIKey is CJXJODFGKUQNAV-OOSQZMIPSA-N. The full InChI is InChI=1S/C18H20O/c1-5(2)7-13-9-10-12-11(9)15-8(6(3)4)16(12)18(14(7)10)17(13,15)19-18/h9-16H,1-4H3/t9?,10?,11?,12?,13-,14-,15+,16?,17?,18?/m1/s1.
What are the key properties of (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane?
(1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane has a molecular weight of 252.36 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,11R)-6,12-di(propan-2-ylidene)-3-oxaheptacyclo[6.4.1.02,4.02,7.04,11.05,9.010,13]tridecane is sourced from PubChem (CID 124525561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).