(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C18H28O2 — CID 42602354

IUPAC(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCCO[C@]12C[C@H]3C[C@@H]4[C@H]5C[C@@H](C[C@@H]41)C[C@@]2(OCC)[C@H]5C3
InChIInChI=1S/C18H28O2/c1-3-19-17-9-11-5-13-14-6-12(7-15(13)17)10-18(17,20-4-2)16(14)8-11/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14+,15-,16-,17+,18+/m0/s1
InChIKeyFROSOZGSWAQSFV-WUDMRHBMSA-N
MW276.42 g/mol
LogP3.64
Rot. Bonds4

About (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 42602354) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID42602354
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCCO[C@]12C[C@H]3C[C@@H]4[C@H]5C[C@@H](C[C@@H]41)C[C@@]2(OCC)[C@H]5C3
InChIInChI=1S/C18H28O2/c1-3-19-17-9-11-5-13-14-6-12(7-15(13)17)10-18(17,20-4-2)16(14)8-11/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14+,15-,16-,17+,18+/m0/s1
InChIKeyFROSOZGSWAQSFV-WUDMRHBMSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane with MolForge

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Related Compounds

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CID 147477215
1-fluoropentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 13046553
(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol
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5-ethoxy-2-methyl-2-azabicyclo[3.1.0]hexane
CID 118461704
10-ethoxytetracyclo[7.2.1.01,10.02,7]dodecane
CID 91475760
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CID 71623652
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CID 170122585
trans-(1S,2R)-2-ethoxy-2-methylcyclopropan-1-amine
CID 102199308
1,1-diethoxycyclopropane;sulfane
CID 175457696
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
CID 59409263

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 42602354) is (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is CCO[C@]12C[C@H]3C[C@@H]4[C@H]5C[C@@H](C[C@@H]41)C[C@@]2(OCC)[C@H]5C3.
What is the InChIKey of (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is FROSOZGSWAQSFV-WUDMRHBMSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-19-17-9-11-5-13-14-6-12(7-15(13)17)10-18(17,20-4-2)16(14)8-11/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 276.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 42602354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).