2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol

C16H20O3 — CID 155318975

IUPAC2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1O
InChIInChI=1S/C16H20O3/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19/h6-8,12-13,17-19H,1,4-5H2,2-3H3/t12-,13+/m1/s1
InChIKeyZSBGNUPOFUYDMQ-OLZOCXBDSA-N
MW260.33 g/mol
LogP3.82
Rot. Bonds2

About 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol

2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol (PubChem CID 155318975) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
PubChem CID155318975
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1O
InChIInChI=1S/C16H20O3/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19/h6-8,12-13,17-19H,1,4-5H2,2-3H3/t12-,13+/m1/s1
InChIKeyZSBGNUPOFUYDMQ-OLZOCXBDSA-N
XLogP3.82
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol (CID 155318975) is 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol is C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
The InChIKey is ZSBGNUPOFUYDMQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20O3/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19/h6-8,12-13,17-19H,1,4-5H2,2-3H3/t12-,13+/m1/s1.
What are the key properties of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol has a molecular weight of 260.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol is sourced from PubChem (CID 155318975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).