2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]

C22H30 — CID 90893093

IUPAC2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]
SMILESCC1C=C(C23CC4CC(CC(C4)C2)C3)C2=C1C21CCCCC1
InChIInChI=1S/C22H30/c1-14-7-18(20-19(14)22(20)5-3-2-4-6-22)21-11-15-8-16(12-21)10-17(9-15)13-21/h7,14-17H,2-6,8-13H2,1H3
InChIKeyVYLLREOKOPETSD-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.04
Rot. Bonds1

About 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]

2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane] (PubChem CID 90893093) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane].

Molecular Properties

Compound Name2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]
PubChem CID90893093
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]
SMILESCC1C=C(C23CC4CC(CC(C4)C2)C3)C2=C1C21CCCCC1
InChIInChI=1S/C22H30/c1-14-7-18(20-19(14)22(20)5-3-2-4-6-22)21-11-15-8-16(12-21)10-17(9-15)13-21/h7,14-17H,2-6,8-13H2,1H3
InChIKeyVYLLREOKOPETSD-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]?
The IUPAC name of 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane] (CID 90893093) is 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane].
What is the SMILES notation for 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]?
The canonical SMILES for 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane] is CC1C=C(C23CC4CC(CC(C4)C2)C3)C2=C1C21CCCCC1.
What is the InChIKey of 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]?
The InChIKey is VYLLREOKOPETSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-14-7-18(20-19(14)22(20)5-3-2-4-6-22)21-11-15-8-16(12-21)10-17(9-15)13-21/h7,14-17H,2-6,8-13H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane]?
2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane] has a molecular weight of 294.48 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-methylspiro[bicyclo[3.1.0]hexa-1(5),2-diene-6,1'-cyclohexane] is sourced from PubChem (CID 90893093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).