(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

C18H18O — CID 98393476

IUPAC(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
SMILESc1ccc(C[C@]23O[C@H]4[C@@H]5[C@H]6[C@@H]7C[C@H]([C@H]6[C@H]52)[C@H]3[C@H]74)cc1
InChIInChI=1S/C18H18O/c1-2-4-8(5-3-1)7-18-15-10-6-9-11-12(10)16(18)14(11)17(19-18)13(9)15/h1-5,9-17H,6-7H2/t9-,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyYBHLPFYTGOCVOD-UUPOJOJMSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds2

About (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

(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 (PubChem CID 98393476) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98393476
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(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
SMILESc1ccc(C[C@]23O[C@H]4[C@@H]5[C@H]6[C@@H]7C[C@H]([C@H]6[C@H]52)[C@H]3[C@H]74)cc1
InChIInChI=1S/C18H18O/c1-2-4-8(5-3-1)7-18-15-10-6-9-11-12(10)16(18)14(11)17(19-18)13(9)15/h1-5,9-17H,6-7H2/t9-,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyYBHLPFYTGOCVOD-UUPOJOJMSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
N-benzylspiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-amine
CID 15489265
1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15759530
3-benzyl-3-methyloxiran-2-amine
CID 130712281
(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 10493090
2-benzyl-2,6-dimethyloxane-3,4-dione
CID 123758723
(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
2-benzyl-2-(2-benzyloxiran-2-yl)oxirane
CID 174859791
3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane
CID 101271355
2-benzyl-3-ethyloxiran-2-ol
CID 141291266

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(C[C@]23O[C@H]4[C@@H]5[C@H]6[C@@H]7C[C@H]([C@H]6[C@H]52)[C@H]3[C@H]74)cc1.
What is the InChIKey of (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?
The InChIKey is YBHLPFYTGOCVOD-UUPOJOJMSA-N. The full InChI is InChI=1S/C18H18O/c1-2-4-8(5-3-1)7-18-15-10-6-9-11-12(10)16(18)14(11)17(19-18)13(9)15/h1-5,9-17H,6-7H2/t9-,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 250.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).