(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

C17H15ClO — CID 129430789

IUPAC(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESCl[C@@]12O[C@@]3(c4ccccc4)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@H]61)[C@H]42
InChIInChI=1S/C17H15ClO/c18-17-13-9-6-8-10-11(9)15(17)14(10)16(19-17,12(8)13)7-4-2-1-3-5-7/h1-5,8-15H,6H2/t8-,9-,10+,11+,12+,13+,14+,15-,16-,17-/m0/s1
InChIKeyNNRAZRDNYZMXTM-FRVNNECRSA-N
MW270.76 g/mol
LogP3.23
Rot. Bonds1

About (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (PubChem CID 129430789) has the molecular formula C17H15ClO and a molecular weight of 270.76 g/mol. Its IUPAC name is (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.

Molecular Properties

Compound Name(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
PubChem CID129430789
Molecular FormulaC17H15ClO
Molecular Weight270.76 g/mol
Exact Mass270.08
IUPAC Name(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESCl[C@@]12O[C@@]3(c4ccccc4)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@H]61)[C@H]42
InChIInChI=1S/C17H15ClO/c18-17-13-9-6-8-10-11(9)15(17)14(10)16(19-17,12(8)13)7-4-2-1-3-5-7/h1-5,8-15H,6H2/t8-,9-,10+,11+,12+,13+,14+,15-,16-,17-/m0/s1
InChIKeyNNRAZRDNYZMXTM-FRVNNECRSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane with MolForge

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Related Compounds

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CID 11973037
(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
CID 177416314
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CID 177450282
(1R,2R,3S,5S,6R,7R,8S,9S,10R,11R)-11-methoxy-8-phenylpentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-ol
CID 124722720
(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
CID 10800191
2,3-difluoro-2,3-diphenyloxirane
CID 87247066
(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane
CID 125036273
(1S,2R,3R,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124724116
(1S,2S,3S,4R,6R,7R,8R,9R,10R,12S)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 98393476
(1S,2R,3S,4S,6S,7R,8S,9R,10S,12R)-4-benzyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124724119
(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one
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CID 3757880

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The IUPAC name of (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (CID 129430789) is (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.
What is the SMILES notation for (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The canonical SMILES for (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is Cl[C@@]12O[C@@]3(c4ccccc4)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@H]61)[C@H]42.
What is the InChIKey of (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The InChIKey is NNRAZRDNYZMXTM-FRVNNECRSA-N. The full InChI is InChI=1S/C17H15ClO/c18-17-13-9-6-8-10-11(9)15(17)14(10)16(19-17,12(8)13)7-4-2-1-3-5-7/h1-5,8-15H,6H2/t8-,9-,10+,11+,12+,13+,14+,15-,16-,17-/m0/s1.
What are the key properties of (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane has a molecular weight of 270.76 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is sourced from PubChem (CID 129430789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).