(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane

C17H22O — CID 59904064

IUPAC(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
SMILESC1CC2CC1C1C3CC(C21)C1C3C2CC1[C@@H]1O[C@H]21
InChIInChI=1S/C17H22O/c1-2-7-3-6(1)12-8-4-9(13(7)12)15-11-5-10(14(8)15)16-17(11)18-16/h6-17H,1-5H2/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16-,17+
InChIKeyIDHUIOUZAVBWHF-DARNZKPASA-N
MW242.36 g/mol
LogP2.95
Rot. Bonds

About (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane

(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane (PubChem CID 59904064) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane.

Molecular Properties

Compound Name(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
PubChem CID59904064
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
SMILESC1CC2CC1C1C3CC(C21)C1C3C2CC1[C@@H]1O[C@H]21
InChIInChI=1S/C17H22O/c1-2-7-3-6(1)12-8-4-9(13(7)12)15-11-5-10(14(8)15)16-17(11)18-16/h6-17H,1-5H2/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16-,17+
InChIKeyIDHUIOUZAVBWHF-DARNZKPASA-N
XLogP2.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
CID 154938203
(1R,2R,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane
CID 98043746
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 123857656
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124763737
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 91597819
tetrakis(pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane);tris(pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane)
CID 158145834
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane?
The IUPAC name of (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane (CID 59904064) is (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane.
What is the SMILES notation for (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane?
The canonical SMILES for (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane is C1CC2CC1C1C3CC(C21)C1C3C2CC1[C@@H]1O[C@H]21.
What is the InChIKey of (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane?
The InChIKey is IDHUIOUZAVBWHF-DARNZKPASA-N. The full InChI is InChI=1S/C17H22O/c1-2-7-3-6(1)12-8-4-9(13(7)12)15-11-5-10(14(8)15)16-17(11)18-16/h6-17H,1-5H2/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16-,17+.
What are the key properties of (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane?
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane has a molecular weight of 242.36 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane is sourced from PubChem (CID 59904064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).