(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene

C18H30O2 — CID 135048025

IUPAC(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene
SMILESCOC1=CC[C@H](O[C@]2(C)C[C@H](C)CC[C@H]2C(C)C)C=C1
InChIInChI=1S/C18H30O2/c1-13(2)17-11-6-14(3)12-18(17,4)20-16-9-7-15(19-5)8-10-16/h7-9,13-14,16-17H,6,10-12H2,1-5H3/t14-,16-,17+,18-/m1/s1
InChIKeyOHGPLGCCSKYMBB-NRSFXHEJSA-N
MW278.44 g/mol
LogP4.71
Rot. Bonds4

About (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene

(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene (PubChem CID 135048025) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene
PubChem CID135048025
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene
SMILESCOC1=CC[C@H](O[C@]2(C)C[C@H](C)CC[C@H]2C(C)C)C=C1
InChIInChI=1S/C18H30O2/c1-13(2)17-11-6-14(3)12-18(17,4)20-16-9-7-15(19-5)8-10-16/h7-9,13-14,16-17H,6,10-12H2,1-5H3/t14-,16-,17+,18-/m1/s1
InChIKeyOHGPLGCCSKYMBB-NRSFXHEJSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene?
The IUPAC name of (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene (CID 135048025) is (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene is COC1=CC[C@H](O[C@]2(C)C[C@H](C)CC[C@H]2C(C)C)C=C1.
What is the InChIKey of (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene?
The InChIKey is OHGPLGCCSKYMBB-NRSFXHEJSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(2)17-11-6-14(3)12-18(17,4)20-16-9-7-15(19-5)8-10-16/h7-9,13-14,16-17H,6,10-12H2,1-5H3/t14-,16-,17+,18-/m1/s1.
What are the key properties of (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene?
(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene has a molecular weight of 278.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 135048025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).